Pr12Mn11O36

高熵材料 HEA 传统材料 TRA

MP-ID: mp-530875 · 空间群: P2_1/c (#14)

Materials Project API

基础信息

化学式

Pr12Mn11O36

MP-ID

mp-530875

元素数

位点数

118

密度

6.5115

g/cm³

体积

1,464.40

Å³

晶胞参数 a

11.0371

晶胞参数 b

7.8806

晶胞参数 c

23.4404

α 角

90.00

β 角

90.00

γ 角

45.91

空间群

P2_1/c

点群

2/m

晶体系统

Monoclinic

Bravais 格子

稳定性

堆积分数

X 射线衍射

衍射图谱

靶材 / 辐射源

横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å

衍射峰（Top 24）

2θ	d (Å)	I	hkl
19.70	4.5076	1.4	(2,1,3)
22.43	3.9638	19.8	(2,0,0)
22.57	3.9390	19.8	(2,2,0)
22.76	3.9067	24.3	(0,0,6)
25.19	3.5349	13.1	(2,0,3)
25.32	3.5173	12.6	(2,2,3)
27.16	3.2832	1.1	(2,0,4)
27.28	3.2691	1.1	(2,2,4)
31.61	2.8302	42.7	(0,2,0)
32.17	2.7824	100.0	(2,0,6)
32.27	2.7738	100.0	(2,2,6)
32.45	2.7592	49.7	(4,2,0)
33.68	2.6610	17.7	(0,2,3)
37.98	2.3693	3.1	(4,1,3)
38.15	2.3587	2.1	(4,3,3)
38.21	2.3553	1.0	(2,1,9)
39.31	2.2920	20.3	(0,2,6)
40.00	2.2538	27.8	(4,2,6)
41.49	2.1767	4.4	(2,0,9)
41.57	2.1725	4.5	(2,2,9)
45.78	1.9819	23.9	(4,0,0)
46.09	1.9695	23.9	(4,4,0)
46.49	1.9534	29.8	(0,0,12)
47.32	1.9210	8.7	(4,0,3)

获取直接链接

能量属性

形成能/原子

-2.92211

eV/atom

能量/原子

-8.62473

eV/atom

凸包距离

0.0132

eV/atom

未修正能量

-7.8946

eV/atom

体积/原子

12.41

Å³

c/a 比

2.1238

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

Yes

总磁矩

82.0000

μB

磁有序

磁性位点数

磁化强度/体积

0.056000

μB/Å³

弹性属性

弹性数据暂不开放

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

O · 0.610

元素家族

Metalloid-Nonmetal

溶质分数

0.390

间隙分数

0.000

综合指标雷达（归一化）

元素类别占比

混合熵 ΔS/R

0.9385

高熵判据（>1.0 视为高熵）

混合熵 ΔS

7.8028

J/mol·K

Ω 参数

0.0000

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

51.848%

δr < 6.6% 利于单相固溶

电负性差 Δχ

1.0370

越小混合越稳定

VEC

4.356

价电子浓度，影响相稳定性

混合焓 ΔH_mix

0.000

kJ/mol 且负值为放热混合

熵归一化

0.8543

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（1 个）

aaacotxz

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-530875

参考引用

The crystal structure and related material properties of Pr12Mn11O36 were obtained from the Materials Project database (MP-ID: mp-530875, database version v2026.04.13).

文献引用

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# generated using pymatgen
data_Pr12Mn11O36
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.03706980
_cell_length_b   7.88059352
_cell_length_c   23.44034985
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   45.91120507
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr12Mn11O36
_chemical_formula_sum   'Pr24 Mn22 O72'
_cell_volume   1464.40069560
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Pr  Pr0  1  0.02973274  0.45157937  0.58601168  1.0
  Pr  Pr1  1  0.00923783  0.44781438  0.24587958  1.0
  Pr  Pr2  1  0.01638775  0.45631262  0.91563091  1.0
  Pr  Pr3  1  0.47491604  0.04018369  0.08502541  1.0
  Pr  Pr4  1  0.47236461  0.04316353  0.41570658  1.0
  Pr  Pr5  1  0.45341416  0.07964675  0.74412747  1.0
  Pr  Pr6  1  0.02508396  0.95981631  0.24830759  1.0
  Pr  Pr7  1  0.02763539  0.95683647  0.91762742  1.0
  Pr  Pr8  1  0.04658584  0.92035325  0.58920553  1.0
  Pr  Pr9  1  0.50923783  0.44781438  0.58745342  1.0
  Pr  Pr10  1  0.52973274  0.45157937  0.24732132  1.0
  Pr  Pr11  1  0.51638775  0.45631262  0.91770309  1.0
  Pr  Pr12  1  0.49076217  0.55218562  0.08745342  1.0
  Pr  Pr13  1  0.48361225  0.54368738  0.41770309  1.0
  Pr  Pr14  1  0.47026726  0.54842063  0.74732132  1.0
  Pr  Pr15  1  0.95341416  0.07964675  0.08920553  1.0
  Pr  Pr16  1  0.97236461  0.04316353  0.41762742  1.0
  Pr  Pr17  1  0.97491604  0.04018369  0.74830759  1.0
  Pr  Pr18  1  0.54658584  0.92035325  0.24412747  1.0
  Pr  Pr19  1  0.52763539  0.95683647  0.91570658  1.0
  Pr  Pr20  1  0.52508396  0.95981631  0.58502541  1.0
  Pr  Pr21  1  0.97026726  0.54842063  0.08601168  1.0
  Pr  Pr22  1  0.98361225  0.54368738  0.41563091  1.0
  Pr  Pr23  1  0.99076217  0.55218562  0.74587958  1.0
  Mn  Mn24  1  0.25000000  -0.00000000  0.16666700  1.0
  Mn  Mn25  1  0.24772803  0.00453569  0.00043980  1.0
  Mn  Mn26  1  0.25227197  0.99546431  0.33289320  1.0
  Mn  Mn27  1  0.25082100  0.00169237  0.83292279  1.0
  Mn  Mn28  1  0.25000000  -0.00000000  0.66666700  1.0
  Mn  Mn29  1  0.25000000  0.50000000  0.16666700  1.0
  Mn  Mn30  1  0.25131607  0.49611716  0.33084282  1.0
  Mn  Mn31  1  0.24868393  0.50388284  0.00249018  1.0
  Mn  Mn32  1  0.24826737  0.50434953  0.83505542  1.0
  Mn  Mn33  1  0.25173263  0.49565047  0.49827758  1.0
  Mn  Mn34  1  0.75000000  -0.00000000  0.66666700  1.0
  Mn  Mn35  1  0.74772803  0.00453569  0.83289320  1.0
  Mn  Mn36  1  0.75082100  0.00169237  0.00041021  1.0
  Mn  Mn37  1  0.75000000  -0.00000000  0.16666700  1.0
  Mn  Mn38  1  0.74917900  0.99830763  0.33292279  1.0
  Mn  Mn39  1  0.24917900  0.99830763  0.50041021  1.0
  Mn  Mn40  1  0.74826737  0.50434953  0.99827758  1.0
  Mn  Mn41  1  0.75131607  0.49611716  0.50249018  1.0
  Mn  Mn42  1  0.75173263  0.49565047  0.33505542  1.0
  Mn  Mn43  1  0.74868393  0.50388284  0.83084282  1.0
  Mn  Mn44  1  0.75000000  0.50000000  0.66666700  1.0
  Mn  Mn45  1  0.75227197  0.99546431  0.50043980  1.0
  O  O46  1  0.01844218  0.18976576  0.18024693  1.0
  O  O47  1  0.00784920  0.19949369  0.51609700  1.0
  O  O48  1  0.00618584  0.20748420  0.84864573  1.0
  O  O49  1  0.00540419  0.20526930  0.32035745  1.0
  O  O50  1  0.00480480  0.19775237  0.65304011  1.0
  O  O51  1  0.00044811  0.21791994  0.98415570  1.0
  O  O52  1  0.28627156  0.01185316  0.25012686  1.0
  O  O53  1  0.27910234  0.02501467  0.58403804  1.0
  O  O54  1  0.28011143  0.02262669  0.91740696  1.0
  O  O55  1  0.21019890  0.29439008  0.01586629  1.0
  O  O56  1  0.20406091  0.29947331  0.15276102  1.0
  O  O57  1  0.21513787  0.28583741  0.34829732  1.0
  O  O58  1  0.21450918  0.28468243  0.48322444  1.0
  O  O59  1  0.20878348  0.29446238  0.81963562  1.0
  O  O60  1  0.20507061  0.27620350  0.68005889  1.0
  O  O61  1  0.19023608  0.52783012  0.24924868  1.0
  O  O62  1  0.19709248  0.52282967  0.91742487  1.0
  O  O63  1  0.21539634  0.50229847  0.57598538  1.0
  O  O64  1  0.30976392  0.47216988  0.08408432  1.0
  O  O65  1  0.30290752  0.47717033  0.41590913  1.0
  O  O66  1  0.28460366  0.49770153  0.75734762  1.0
  O  O67  1  0.50784920  0.19949369  0.31723700  1.0
  O  O68  1  0.50480480  0.19775237  0.18029289  1.0
  O  O69  1  0.50618584  0.20748420  0.98468727  1.0
  O  O70  1  0.51844218  0.18976576  0.65308607  1.0
  O  O71  1  0.50540419  0.20526930  0.51297655  1.0
  O  O72  1  0.50044811  0.21791994  0.84917730  1.0
  O  O73  1  0.28980110  0.70560992  0.31746771  1.0
  O  O74  1  0.29593909  0.70052669  0.18057198  1.0
  O  O75  1  0.29121652  0.70553762  0.51369838  1.0
  O  O76  1  0.28549082  0.71531757  0.85010856  1.0
  O  O77  1  0.28486213  0.71416259  0.98503568  1.0
  O  O78  1  0.29492939  0.72379650  0.65327411  1.0
  O  O79  1  0.21988857  0.97737331  0.41592704  1.0
  O  O80  1  0.21372844  0.98814684  0.08320614  1.0
  O  O81  1  0.22089766  0.97498533  0.74929496  1.0
  O  O82  1  0.77910234  0.02501467  0.24929496  1.0
  O  O83  1  0.78627156  0.01185316  0.58320614  1.0
  O  O84  1  0.78011143  0.02262669  0.91592704  1.0
  O  O85  1  0.70878348  0.29446238  0.01369838  1.0
  O  O86  1  0.71450918  0.28468243  0.35010856  1.0
  O  O87  1  0.70406091  0.29947331  0.68057198  1.0
  O  O88  1  0.71513787  0.28583741  0.48503568  1.0
  O  O89  1  0.70507061  0.27620350  0.15327411  1.0
  O  O90  1  0.71019890  0.29439008  0.81746771  1.0
  O  O91  1  0.48155782  0.81023424  0.15308607  1.0
  O  O92  1  0.49955189  0.78208006  0.34917730  1.0
  O  O93  1  0.49381416  0.79251580  0.48468727  1.0
  O  O94  1  0.49519520  0.80224763  0.68029289  1.0
  O  O95  1  0.49215080  0.80050631  0.81723700  1.0
  O  O96  1  0.49459581  0.79473070  0.01297655  1.0
  O  O97  1  0.71539634  0.50229847  0.25734762  1.0
  O  O98  1  0.69023608  0.52783012  0.58408432  1.0
  O  O99  1  0.69709248  0.52282967  0.91590913  1.0
  O  O100  1  0.78460366  0.49770153  0.07598538  1.0
  O  O101  1  0.80290752  0.47717033  0.41742487  1.0
  O  O102  1  0.80976392  0.47216988  0.74924868  1.0
  O  O103  1  0.78980110  0.70560992  0.51586629  1.0
  O  O104  1  0.79121652  0.70553762  0.31963562  1.0
  O  O105  1  0.79593909  0.70052669  0.65276102  1.0
  O  O106  1  0.79492939  0.72379650  0.18005889  1.0
  O  O107  1  0.78486213  0.71416259  0.84829732  1.0
  O  O108  1  0.78549082  0.71531757  0.98322444  1.0
  O  O109  1  0.71988857  0.97737331  0.41740696  1.0
  O  O110  1  0.72089766  0.97498533  0.08403804  1.0
  O  O111  1  0.71372844  0.98814684  0.75012686  1.0
  O  O112  1  0.99215080  0.80050631  0.01609700  1.0
  O  O113  1  0.99519520  0.80224763  0.15304011  1.0
  O  O114  1  0.99381416  0.79251580  0.34864573  1.0
  O  O115  1  0.99955189  0.78208006  0.48415570  1.0
  O  O116  1  0.98155782  0.81023424  0.68024693  1.0
  O  O117  1  0.99459581  0.79473070  0.82035745  1.0

获取直接链接