Ba(PS3)3

Alexandria ALEX

Alex-ID: agm006014265 · 空间群: C222_1 (#20)

Alexandria Database API

基础信息

化学式

Ba(PS3)3

Alex-ID

agm006014265

元素数

位点数

空间群

C222_1 (#20)

晶系

orthorhombic

体积

728.67

Å³

晶胞参数 a

8.7936

晶胞参数 b

8.7936

晶胞参数 c

9.8062

α 角

90.00

β 角

90.00

γ 角

106.07

组成

元素组成（原子分数）

组成信息

化学式

Ba(PS3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.1319

eV/atom

形成能

-0.8670

eV/atom

校正后总能量

-133.1403

原始总能量

-121.1980

电子结构

间接带隙

0.3583

直接带隙

0.3583

费米能级态密度

0.0657

总磁矩

2.0225

μB

其他信息

原型 ID

AB3C9_113_spg20

分解产物

P2S5 BaPS3 P2S7

计算时间

2023-08-10 08:54:32.573022

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: agm006014265).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006014265
data_agm006014265
_cell_length_a     8.79363
_cell_length_b     8.79363
_cell_length_c     9.80622
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.06718
_cell_volume       728.67447
_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 0.64160 0.64160 0.00000 1.00000
  Ba2 Ba 0.35840 0.35840 0.50000 1.00000
  P1 P 0.17232 0.84964 0.08283 1.00000
  P2 P 0.82768 0.15036 0.58283 1.00000
  P3 P 0.84964 0.17232 0.91717 1.00000
  P4 P 0.15036 0.82768 0.41717 1.00000
  P5 P 0.26607 0.26607 0.00000 1.00000
  P6 P 0.73393 0.73393 0.50000 1.00000
  S1 S 0.25392 0.03373 0.93189 1.00000
  S2 S 0.74608 0.96627 0.43189 1.00000
  S3 S 0.03373 0.25392 0.06811 1.00000
  S4 S 0.96627 0.74608 0.56811 1.00000
  S5 S 0.34065 0.40033 0.83556 1.00000
  S6 S 0.65935 0.59967 0.33556 1.00000
  S7 S 0.40033 0.34065 0.16444 1.00000
  S8 S 0.59967 0.65935 0.66444 1.00000
  S9 S 0.18835 0.62503 0.34307 1.00000
  S10 S 0.81165 0.37497 0.84307 1.00000
  S11 S 0.62503 0.18835 0.65693 1.00000
  S12 S 0.37497 0.81165 0.15693 1.00000
  S13 S 0.32335 0.97520 0.51804 1.00000
  S14 S 0.67665 0.02479 0.01804 1.00000
  S15 S 0.97520 0.32335 0.48196 1.00000
  S16 S 0.02480 0.67665 0.98196 1.00000
  S17 S 0.06110 0.93890 0.25000 1.00000
  S18 S 0.93890 0.06110 0.75000 1.00000

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