Ba(BiS2)2

Alexandria ALEX

Alex-ID: agm005286201 · 空间群: P6_3/m (#176)

Alexandria Database API

基础信息

化学式

Ba(BiS2)2

Alex-ID

agm005286201

元素数

位点数

空间群

P6_3/m (#176)

晶系

hexagonal

体积

2,400.89

Å³

晶胞参数 a

25.8062

晶胞参数 b

25.8062

晶胞参数 c

4.1629

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Ba(BiS2)2

12.00 · 14.3%

24.00 · 28.6%

48.00 · 57.1%

能量与稳定性

凸包上方能量

0.0132

eV/atom

形成能

-1.2664

eV/atom

校正后总能量

-420.7084

原始总能量

-388.8623

电子结构

间接带隙

0.9526

直接带隙

0.9806

费米能级态密度

-0.2346

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_260_spg176

分解产物

Ba(BiS2)2

计算时间

2023-04-19 21:59:34.222191

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: agm005286201).

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 agm005286201
data_agm005286201
_cell_length_a     25.80624
_cell_length_b     25.80624
_cell_length_c     4.16286
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       2400.88722
_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 0.77168 0.65029 0.75000 1.00000
  Ba2 Ba 0.12138 0.77168 0.25000 1.00000
  Ba3 Ba 0.65029 0.87862 0.25000 1.00000
  Ba4 Ba 0.34971 0.12138 0.75000 1.00000
  Ba5 Ba 0.87862 0.22832 0.75000 1.00000
  Ba6 Ba 0.22832 0.34971 0.25000 1.00000
  Ba7 Ba 0.67980 0.44587 0.75000 1.00000
  Ba8 Ba 0.23393 0.67980 0.25000 1.00000
  Ba9 Ba 0.44587 0.76607 0.25000 1.00000
  Ba10 Ba 0.55413 0.23393 0.75000 1.00000
  Ba11 Ba 0.76607 0.32020 0.75000 1.00000
  Ba12 Ba 0.32020 0.55413 0.25000 1.00000
  Bi1 Bi 0.15466 0.97801 0.75000 1.00000
  Bi2 Bi 0.17664 0.15466 0.25000 1.00000
  Bi3 Bi 0.97801 0.82336 0.25000 1.00000
  Bi4 Bi 0.02199 0.17664 0.75000 1.00000
  Bi5 Bi 0.82336 0.84534 0.75000 1.00000
  Bi6 Bi 0.84534 0.02199 0.25000 1.00000
  Bi7 Bi 0.54145 0.95133 0.75000 1.00000
  Bi8 Bi 0.59011 0.54145 0.25000 1.00000
  Bi9 Bi 0.95133 0.40989 0.25000 1.00000
  Bi10 Bi 0.04867 0.59011 0.75000 1.00000
  Bi11 Bi 0.40989 0.45855 0.75000 1.00000
  Bi12 Bi 0.45855 0.04867 0.25000 1.00000
  Bi13 Bi 0.35380 0.85687 0.75000 1.00000
  Bi14 Bi 0.49693 0.35380 0.25000 1.00000
  Bi15 Bi 0.85687 0.50307 0.25000 1.00000
  Bi16 Bi 0.14313 0.49693 0.75000 1.00000
  Bi17 Bi 0.50307 0.64620 0.75000 1.00000
  Bi18 Bi 0.64620 0.14313 0.25000 1.00000
  Bi19 Bi 0.72631 0.05802 0.75000 1.00000
  Bi20 Bi 0.66828 0.72631 0.25000 1.00000
  Bi21 Bi 0.05802 0.33172 0.25000 1.00000
  Bi22 Bi 0.94198 0.66828 0.75000 1.00000
  Bi23 Bi 0.33172 0.27369 0.75000 1.00000
  Bi24 Bi 0.27369 0.94198 0.25000 1.00000
  S1 S 0.93529 0.85828 0.75000 1.00000
  S2 S 0.07701 0.93529 0.25000 1.00000
  S3 S 0.85828 0.92299 0.25000 1.00000
  S4 S 0.14172 0.07701 0.75000 1.00000
  S5 S 0.92299 0.06471 0.75000 1.00000
  S6 S 0.06471 0.14172 0.25000 1.00000
  S7 S 0.69390 0.80752 0.75000 1.00000
  S8 S 0.88638 0.69390 0.25000 1.00000
  S9 S 0.80752 0.11362 0.25000 1.00000
  S10 S 0.19248 0.88638 0.75000 1.00000
  S11 S 0.11362 0.30610 0.75000 1.00000
  S12 S 0.30610 0.19248 0.25000 1.00000
  S13 S 0.34509 0.75307 0.75000 1.00000
  S14 S 0.59203 0.34509 0.25000 1.00000
  S15 S 0.75307 0.40797 0.25000 1.00000
  S16 S 0.24693 0.59203 0.75000 1.00000
  S17 S 0.40797 0.65491 0.75000 1.00000
  S18 S 0.65491 0.24693 0.25000 1.00000
  S19 S 0.36746 0.99712 0.75000 1.00000
  S20 S 0.37033 0.36746 0.25000 1.00000
  S21 S 0.54646 0.85331 0.75000 1.00000
  S22 S 0.99712 0.62967 0.25000 1.00000
  S23 S 0.62967 0.63254 0.75000 1.00000
  S24 S 0.63254 0.00288 0.25000 1.00000
  S25 S 0.74821 0.96796 0.75000 1.00000
  S26 S 0.78024 0.74821 0.25000 1.00000
  S27 S 0.96796 0.21976 0.25000 1.00000
  S28 S 0.03204 0.78024 0.75000 1.00000
  S29 S 0.21976 0.25179 0.75000 1.00000
  S30 S 0.25179 0.03204 0.25000 1.00000
  S31 S 0.91269 0.45741 0.75000 1.00000
  S32 S 0.45528 0.91269 0.25000 1.00000
  S33 S 0.45741 0.54472 0.25000 1.00000
  S34 S 0.54259 0.45528 0.75000 1.00000
  S35 S 0.54472 0.08731 0.75000 1.00000
  S36 S 0.08731 0.54259 0.25000 1.00000
  S37 S 0.17432 0.44922 0.25000 1.00000
  S38 S 0.72510 0.17432 0.75000 1.00000
  S39 S 0.44922 0.27490 0.75000 1.00000
  S40 S 0.55078 0.72510 0.25000 1.00000
  S41 S 0.27490 0.82568 0.25000 1.00000
  S42 S 0.82568 0.55078 0.75000 1.00000
  S43 S 0.45354 0.14669 0.25000 1.00000
  S44 S 0.30685 0.45354 0.75000 1.00000
  S45 S 0.14669 0.69315 0.75000 1.00000
  S46 S 0.85331 0.30685 0.25000 1.00000
  S47 S 0.69315 0.54646 0.25000 1.00000
  S48 S 0.00288 0.37033 0.75000 1.00000

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