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Cs2NaBAs2

Alexandria ALEX

Alex-ID: agm002201093 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Cs2NaBAs2
Alex-ID
agm002201093
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
424.61
ų
晶胞参数 a
5.4927
Å
晶胞参数 b
7.2192
Å
晶胞参数 c
11.9020
Å
α 角
85.86
°
β 角
76.66
°
γ 角
67.64
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2NaBAs2
Cs
4.00 · 33.3%
Na
2.00 · 16.7%
As
4.00 · 33.3%
B
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0262
eV/atom
形成能
-0.3517
eV/atom
校正后总能量
-42.2370
eV
原始总能量
-42.2370
eV

电子结构

间接带隙
1.4693
eV
直接带隙
1.5737
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_37_spg12

分解产物

CsAs Cs3BAs2 Na3As B6As

计算时间

2018-11-19 00:51:38

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: agm002201093).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm002201093
data_agm002201093
_cell_length_a     5.49274
_cell_length_b     7.21922
_cell_length_c     11.90204
_cell_angle_alpha  85.86411
_cell_angle_beta   76.65707
_cell_angle_gamma  67.63680
_cell_volume       424.61323
_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
  Cs1 Cs 0.00790 0.15812 0.82590 1.00000
  Cs2 Cs 0.81617 0.76901 0.59841 1.00000
  Cs3 Cs 0.99210 0.84188 0.17410 1.00000
  Cs4 Cs 0.18383 0.23099 0.40159 1.00000
  Na1 Na 0.71300 0.44736 0.12647 1.00000
  Na2 Na 0.28700 0.55264 0.87353 1.00000
  As1 As 0.66470 0.74545 0.92522 1.00000
  As2 As 0.50708 0.34924 0.63657 1.00000
  As3 As 0.33530 0.25455 0.07478 1.00000
  As4 As 0.49292 0.65076 0.36343 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
  B2 B 0.50000 0.00000 0.00000 1.00000
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