Ba6Tb3Nb(SnO9)2

高熵材料 HEA

MP-ID: mp-686370 · 空间群: P3m1 (#156)

Materials Project API

基础信息

化学式

Ba6Tb3Nb(SnO9)2

MP-ID

mp-686370

元素数

位点数

密度

6.5955

g/cm³

体积

1,449.47

Å³

晶胞参数 a

6.0958

晶胞参数 b

6.0912

晶胞参数 c

55.0828

α 角

60.19

β 角

60.10

γ 角

60.01

空间群

P3m1

点群

晶体系统

Trigonal

Bravais 格子

稳定性

堆积分数

0.7405

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
1.96	45.0704	57.7	(0,0,1)
19.47	4.5586	1.7	(1,0,8)
19.49	4.5536	1.7	(1,1,1)
19.51	4.5508	1.6	(0,1,8)
20.55	4.3223	1.8	(1,0,9)
20.57	4.3176	1.8	(1,1,0)
20.58	4.3148	1.8	(0,1,9)
29.17	3.0615	99.8	(0,1,-9)
29.18	3.0601	99.8	(1,1,18)
29.20	3.0585	99.7	(1,0,-9)
29.30	3.0479	100.0	(2,1,9)
29.31	3.0473	99.9	(1,-1,0)
29.33	3.0456	99.8	(1,2,9)
35.86	2.5039	1.6	(0,0,18)
36.07	2.4899	1.9	(0,2,0)
36.08	2.4895	1.9	(2,0,0)
36.08	2.4894	1.9	(2,2,18)
41.80	2.1612	58.6	(2,0,18)
41.84	2.1588	58.4	(2,2,0)
41.87	2.1574	58.4	(0,2,18)
51.64	1.7701	19.9	(1,0,27)
51.67	1.7692	19.9	(1,1,-18)
51.69	1.7685	19.9	(0,1,27)
51.87	1.7627	20.4	(1,-2,9)

获取直接链接

能量属性

形成能/原子

-3.01487

eV/atom

能量/原子

-7.43524

eV/atom

凸包距离

0.0839

eV/atom

未修正能量

-7.0230

eV/atom

体积/原子

16.11

Å³

c/a 比

9.0362

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

6.1838

μB

磁有序

磁性位点数

磁化强度/体积

0.004270

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 · 0.600

元素家族

Metalloid-Nonmetal

溶质分数

0.400

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

1.1526

高熵判据（>1.0 视为高熵）

混合熵 ΔS

9.5823

J/mol·K

Ω 参数

31.2096

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

58.714%

δr < 6.6% 利于单相固溶

电负性差 Δχ

1.1357

越小混合越稳定

VEC

4.133

价电子浓度，影响相稳定性

混合焓 ΔH_mix

0.160

kJ/mol 且负值为放热混合

熵归一化

0.7161

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（1 个）

aaabnbiw

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-686370

参考引用

The crystal structure and related material properties of Ba6Tb3Nb(SnO9)2 were obtained from the Materials Project database (MP-ID: mp-686370, 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_Ba6Tb3Nb(SnO9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09580627
_cell_length_b   6.09117173
_cell_length_c   55.08277305
_cell_angle_alpha   60.18829155
_cell_angle_beta   60.09771492
_cell_angle_gamma   60.01249936
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba6Tb3Nb(SnO9)2
_chemical_formula_sum   'Ba18 Tb9 Nb3 Sn6 O54'
_cell_volume   1449.46853173
_cell_formula_units_Z   3
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
  Tb  Tb0  1  0.00661131  0.00883164  0.99747322  1.0
  Tb  Tb1  1  0.50448783  0.50583106  0.05386796  1.0
  Tb  Tb2  1  -0.00031219  0.99897317  0.11133951  1.0
  Tb  Tb3  1  0.49792493  0.49817515  0.16735167  1.0
  Tb  Tb4  1  0.99671156  0.99706716  0.22322384  1.0
  Tb  Tb5  1  0.49452215  0.49356106  0.27972013  1.0
  Tb  Tb6  1  0.98970226  0.98649597  0.33722951  1.0
  Tb  Tb7  1  0.99395413  0.99414902  0.44645591  1.0
  Tb  Tb8  1  0.00110573  0.00269944  0.88822047  1.0
  Ba  Ba9  1  0.23966455  0.24166046  0.03095976  1.0
  Ba  Ba10  1  0.24883225  0.24773134  0.13942130  1.0
  Ba  Ba11  1  0.74712623  0.74610894  0.08440384  1.0
  Ba  Ba12  1  0.24290971  0.24295478  0.25234604  1.0
  Ba  Ba13  1  0.24300972  0.24014353  0.36381036  1.0
  Ba  Ba14  1  0.74556881  0.74665740  0.19580549  1.0
  Ba  Ba15  1  0.74286146  0.73970570  0.30830623  1.0
  Ba  Ba16  1  0.25191783  0.25347853  0.47143586  1.0
  Ba  Ba17  1  0.74741282  0.74848829  0.41745602  1.0
  Ba  Ba18  1  0.25610905  0.25634555  0.58128421  1.0
  Ba  Ba19  1  0.24590250  0.24618482  0.69577773  1.0
  Ba  Ba20  1  0.75569177  0.75657599  0.52578987  1.0
  Ba  Ba21  1  0.75430216  0.75464783  0.63742956  1.0
  Ba  Ba22  1  0.25656069  0.25623758  0.80337822  1.0
  Ba  Ba23  1  0.24592412  0.24584820  0.91800104  1.0
  Ba  Ba24  1  0.74839858  0.74835860  0.75053042  1.0
  Ba  Ba25  1  0.74657054  0.74598142  0.86229163  1.0
  Ba  Ba26  1  0.74183196  0.74381395  0.97469840  1.0
  Nb  Nb27  1  0.00011770  0.00015781  0.66665427  1.0
  Nb  Nb28  1  0.50436032  0.50424118  0.83188988  1.0
  Nb  Nb29  1  0.50524312  0.50647792  0.94253332  1.0
  Sn  Sn30  1  0.49228292  0.49093823  0.39164118  1.0
  Sn  Sn31  1  0.49408508  0.49472896  0.50188130  1.0
  Sn  Sn32  1  0.99680605  0.99635661  0.55670302  1.0
  Sn  Sn33  1  0.49910415  0.49897274  0.61150366  1.0
  Sn  Sn34  1  0.50146958  0.50194083  0.72167078  1.0
  Sn  Sn35  1  0.00218690  0.00293069  0.77689471  1.0
  O  O36  1  0.25082501  0.25326796  0.08155078  1.0
  O  O37  1  0.26984395  0.76118259  0.02343505  1.0
  O  O38  1  0.75912907  0.27096144  0.02346428  1.0
  O  O39  1  0.25194006  0.76061946  0.08170706  1.0
  O  O40  1  0.76185198  0.25319037  0.08154948  1.0
  O  O41  1  0.75843848  0.76117955  0.02345343  1.0
  O  O42  1  0.24851255  0.24711357  0.19463461  1.0
  O  O43  1  0.25670441  0.74808224  0.13822788  1.0
  O  O44  1  0.74938536  0.25394052  0.13855200  1.0
  O  O45  1  0.24767565  0.75439580  0.19446558  1.0
  O  O46  1  0.75271226  0.24700715  0.19464254  1.0
  O  O47  1  0.75084461  0.74802617  0.13824219  1.0
  O  O48  1  0.24051384  0.24286351  0.30728866  1.0
  O  O49  1  0.25135683  0.74697649  0.25067676  1.0
  O  O50  1  0.74631533  0.25183358  0.25063927  1.0
  O  O51  1  0.24251333  0.74642205  0.30760537  1.0
  O  O52  1  0.75093265  0.24304560  0.30726452  1.0
  O  O53  1  0.74580692  0.74716942  0.25065844  1.0
  O  O54  1  0.25140105  0.25182021  0.41811912  1.0
  O  O55  1  0.25578038  0.73167819  0.36462699  1.0
  O  O56  1  0.73256463  0.24816065  0.36519483  1.0
  O  O57  1  0.25174456  0.73226092  0.41828672  1.0
  O  O58  1  0.73410875  0.25178079  0.41811971  1.0
  O  O59  1  0.73100896  0.73158786  0.36462510  1.0
  O  O60  1  0.23700239  0.23704654  0.53237362  1.0
  O  O61  1  0.24267596  0.73080634  0.47738025  1.0
  O  O62  1  0.73048457  0.24238281  0.47741528  1.0
  O  O63  1  0.23709456  0.73407491  0.53241353  1.0
  O  O64  1  0.73438897  0.23730991  0.53233904  1.0
  O  O65  1  0.73028063  0.73088822  0.47737628  1.0
  O  O66  1  0.23661116  0.23630877  0.64180291  1.0
  O  O67  1  0.23087061  0.73950954  0.58773862  1.0
  O  O68  1  0.73895296  0.23118768  0.58785988  1.0
  O  O69  1  0.23681137  0.74972721  0.64181301  1.0
  O  O70  1  0.75002320  0.23669137  0.64177454  1.0
  O  O71  1  0.73969803  0.73941510  0.58774464  1.0
  O  O72  1  0.24492614  0.75618756  0.69358309  1.0
  O  O73  1  0.25649016  0.25653028  0.74786306  1.0
  O  O74  1  0.75714906  0.24378610  0.69352017  1.0
  O  O75  1  0.25641127  0.75644640  0.74785949  1.0
  O  O76  1  0.75632528  0.25647565  0.74786184  1.0
  O  O77  1  0.75655511  0.75633166  0.69356355  1.0
  O  O78  1  0.28033902  0.28070977  0.85428467  1.0
  O  O79  1  0.26538967  0.75834301  0.80201655  1.0
  O  O80  1  0.75830486  0.26553060  0.80199073  1.0
  O  O81  1  0.28056581  0.75074423  0.85424790  1.0
  O  O82  1  0.75046174  0.28073554  0.85428162  1.0
  O  O83  1  0.75826884  0.75845563  0.80200630  1.0
  O  O84  1  0.28490623  0.75038457  0.91278703  1.0
  O  O85  1  0.27925682  0.28081751  0.96471322  1.0
  O  O86  1  0.75003193  0.28506158  0.91276641  1.0
  O  O87  1  0.27939476  0.75886648  0.96470665  1.0
  O  O88  1  0.74985578  0.75065467  0.91275321  1.0
  O  O89  1  0.75760417  0.28057270  0.96475221  1.0

获取直接链接