Pr12Mn11O36
传统材料 TRAMP-ID: mp-530875 · 空间群: P2_1/c (#14)
基础信息
化学式
Pr12Mn11O36
MP-ID
mp-530875
元素数
3
位点数
118
密度
6.5115
g/cm³
体积
1,464.40
ų
晶胞参数 a
11.0371
Å
晶胞参数 b
7.8806
Å
晶胞参数 c
23.4404
Å
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
mP
稳定性
No
堆积分数
-
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
ų
c/a 比
2.1238
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
82.0000
μB
磁有序
FM
磁性位点数
22
磁化强度/体积
0.056000
μB/ų
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
N/A
溶质分数
0.390
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.531
家族
O-rich Multi-Component
基质元素
O · 0.610
关联任务
关联的计算任务 ID（1 个）
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
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样式: Ball & Stick
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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