Ba3Ho2(PS4)4
Alexandria ALEXAlex-ID: agm006226587 · 空间群: Pbcn (#60)
基础信息
化学式
Ba3Ho2(PS4)4
Alex-ID
agm006226587
元素数
4
位点数
100
空间群
Pbcn (#60)
晶系
orthorhombic
体积
2,585.25
ų
晶胞参数 a
10.4309
Å
晶胞参数 b
12.7527
Å
晶胞参数 c
19.4348
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Ba3Ho2(PS4)4
Ba
12.00 · 12.0%
Ho
8.00 · 8.0%
P
16.00 · 16.0%
S
64.00 · 64.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.5968
eV/atom
校正后总能量
-570.0924
eV
原始总能量
-527.6309
eV
电子结构
间接带隙
2.4521
eV
直接带隙
2.4521
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
A2B3C4D16_13_spg60
分解产物
Ba3Ho2(PS4)4
计算时间
2024-10-21 11:32:50
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006226587).
文献引用
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006226587
data_agm006226587
_cell_length_a 10.43089
_cell_length_b 12.75267
_cell_length_c 19.43482
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2585.25273
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba1 Ba 0.79196 0.10562 0.22620 1.00000
Ba2 Ba 0.11525 0.25000 0.00000 1.00000
Ba3 Ba 0.70804 0.89438 0.72620 1.00000
Ba4 Ba 0.88475 0.75000 0.00000 1.00000
Ba5 Ba 0.38475 0.75000 0.50000 1.00000
Ba6 Ba 0.29196 0.39438 0.72620 1.00000
Ba7 Ba 0.20804 0.89438 0.77380 1.00000
Ba8 Ba 0.79196 0.39438 0.77380 1.00000
Ba9 Ba 0.70804 0.60562 0.27380 1.00000
Ba10 Ba 0.29196 0.10562 0.27380 1.00000
Ba11 Ba 0.20804 0.60562 0.22620 1.00000
Ba12 Ba 0.61525 0.25000 0.50000 1.00000
Ho1 Ho 0.62681 0.38746 0.07284 1.00000
Ho2 Ho 0.62681 0.11254 0.92716 1.00000
Ho3 Ho 0.37319 0.61254 0.92716 1.00000
Ho4 Ho 0.87319 0.88746 0.42716 1.00000
Ho5 Ho 0.37319 0.88746 0.07284 1.00000
Ho6 Ho 0.87319 0.61254 0.57284 1.00000
Ho7 Ho 0.12681 0.38746 0.42716 1.00000
Ho8 Ho 0.12681 0.11254 0.57284 1.00000
P1 P 0.49578 0.35963 0.89810 1.00000
P2 P 0.93351 0.45111 0.13112 1.00000
P3 P 0.43351 0.45111 0.36888 1.00000
P4 P 0.93351 0.04889 0.86888 1.00000
P5 P 0.06649 0.54889 0.86888 1.00000
P6 P 0.56649 0.95111 0.36888 1.00000
P7 P 0.50422 0.85963 0.89810 1.00000
P8 P 0.49578 0.14037 0.10190 1.00000
P9 P 0.00422 0.85963 0.60190 1.00000
P10 P 0.56649 0.54889 0.63112 1.00000
P11 P 0.99578 0.35963 0.60190 1.00000
P12 P 0.99578 0.14037 0.39810 1.00000
P13 P 0.00422 0.64037 0.39810 1.00000
P14 P 0.50422 0.64037 0.10190 1.00000
P15 P 0.06649 0.95111 0.13112 1.00000
P16 P 0.43351 0.04889 0.63112 1.00000
S1 S 0.00498 0.48569 0.66623 1.00000
S2 S 0.12294 0.58433 0.96770 1.00000
S3 S 0.92745 0.61145 0.14782 1.00000
S4 S 0.71233 0.61541 0.69039 1.00000
S5 S 0.88950 0.89269 0.14963 1.00000
S6 S 0.43540 0.27037 0.15069 1.00000
S7 S 0.92745 0.88855 0.85218 1.00000
S8 S 0.11132 0.59885 0.48351 1.00000
S9 S 0.67908 0.17025 0.06772 1.00000
S10 S 0.62294 0.91567 0.46770 1.00000
S11 S 0.49502 0.98569 0.83377 1.00000
S12 S 0.07255 0.11145 0.14782 1.00000
S13 S 0.11050 0.10731 0.85037 1.00000
S14 S 0.87706 0.41567 0.03230 1.00000
S15 S 0.06460 0.77037 0.34931 1.00000
S16 S 0.32092 0.82975 0.93228 1.00000
S17 S 0.56460 0.77037 0.15069 1.00000
S18 S 0.28767 0.38459 0.30961 1.00000
S19 S 0.50498 0.01431 0.16623 1.00000
S20 S 0.37706 0.41567 0.46770 1.00000
S21 S 0.17908 0.17025 0.43228 1.00000
S22 S 0.42745 0.88855 0.64782 1.00000
S23 S 0.82092 0.67025 0.43228 1.00000
S24 S 0.42745 0.61145 0.35218 1.00000
S25 S 0.67908 0.32975 0.93228 1.00000
S26 S 0.38868 0.40115 0.98351 1.00000
S27 S 0.78767 0.11541 0.80961 1.00000
S28 S 0.38950 0.89269 0.35037 1.00000
S29 S 0.88868 0.09885 0.48351 1.00000
S30 S 0.06460 0.72963 0.65069 1.00000
S31 S 0.43540 0.22963 0.84931 1.00000
S32 S 0.38868 0.09885 0.01649 1.00000
S33 S 0.93540 0.27037 0.34931 1.00000
S34 S 0.28767 0.11541 0.69039 1.00000
S35 S 0.17908 0.32975 0.56772 1.00000
S36 S 0.00498 0.01431 0.33377 1.00000
S37 S 0.38950 0.60731 0.64963 1.00000
S38 S 0.93540 0.22963 0.65069 1.00000
S39 S 0.99502 0.51431 0.33377 1.00000
S40 S 0.57255 0.11145 0.35218 1.00000
S41 S 0.56460 0.72963 0.84931 1.00000
S42 S 0.82092 0.82975 0.56772 1.00000
S43 S 0.11132 0.90115 0.51649 1.00000
S44 S 0.62294 0.58433 0.53230 1.00000
S45 S 0.12294 0.91567 0.03230 1.00000
S46 S 0.78767 0.38459 0.19039 1.00000
S47 S 0.49502 0.51431 0.16623 1.00000
S48 S 0.37706 0.08433 0.53230 1.00000
S49 S 0.88868 0.40115 0.51649 1.00000
S50 S 0.88950 0.60731 0.85037 1.00000
S51 S 0.21233 0.88459 0.19039 1.00000
S52 S 0.61050 0.10731 0.64963 1.00000
S53 S 0.71233 0.88459 0.30961 1.00000
S54 S 0.21233 0.61541 0.80961 1.00000
S55 S 0.61050 0.39269 0.35037 1.00000
S56 S 0.57255 0.38855 0.64782 1.00000
S57 S 0.50498 0.48569 0.83377 1.00000
S58 S 0.07255 0.38855 0.85218 1.00000
S59 S 0.61132 0.90115 0.98351 1.00000
S60 S 0.32092 0.67025 0.06772 1.00000
S61 S 0.99502 0.98569 0.66623 1.00000
S62 S 0.11050 0.39269 0.14963 1.00000
S63 S 0.87706 0.08433 0.96770 1.00000
S64 S 0.61132 0.59885 0.01649 1.00000
