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Ba3Cd5In6

Alexandria ALEX

Alex-ID: agm005705243 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式
Ba3Cd5In6
Alex-ID
agm005705243
元素数
3
位点数
28
空间群
Pmmn (#59)
晶系
orthorhombic
体积
831.15
ų
晶胞参数 a
5.1135
Å
晶胞参数 b
10.8903
Å
晶胞参数 c
14.9252
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
Ba3Cd5In6
Ba
6.00 · 21.4%
Cd
10.00 · 35.7%
In
12.00 · 42.9%

能量与稳定性

凸包上方能量
0.0304
eV/atom
形成能
-0.3027
eV/atom
校正后总能量
-62.4840
eV
原始总能量
-62.4840
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0056
eV
费米能级态密度
11.7969
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C6_16_spg59

分解产物

BaCd3In BaCdIn3 BaIn2

计算时间

2023-06-30 08:58:45.224312

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: agm005705243).

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 agm005705243
data_agm005705243
_cell_length_a     5.11352
_cell_length_b     10.89026
_cell_length_c     14.92518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       831.14741
_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 0.00000 0.25207 0.70052 1.00000
  Ba2 Ba 0.50000 0.74793 0.20052 1.00000
  Ba3 Ba 0.50000 0.74793 0.79948 1.00000
  Ba4 Ba 0.00000 0.25191 0.00000 1.00000
  Ba5 Ba 0.50000 0.74809 0.50000 1.00000
  Ba6 Ba 0.00000 0.25207 0.29948 1.00000
  Cd1 Cd 0.00000 0.52512 0.85443 1.00000
  Cd2 Cd 0.00000 0.88889 0.65994 1.00000
  Cd3 Cd 0.00000 0.74359 0.00000 1.00000
  Cd4 Cd 0.50000 0.47488 0.64557 1.00000
  Cd5 Cd 0.50000 0.25641 0.50000 1.00000
  Cd6 Cd 0.00000 0.52512 0.14557 1.00000
  Cd7 Cd 0.50000 0.47488 0.35443 1.00000
  Cd8 Cd 0.00000 0.88889 0.34006 1.00000
  Cd9 Cd 0.50000 0.11111 0.84006 1.00000
  Cd10 Cd 0.50000 0.11111 0.15994 1.00000
  In1 In 0.00000 0.96822 0.86051 1.00000
  In2 In 0.50000 0.03178 0.63949 1.00000
  In3 In 0.50000 0.38394 0.84186 1.00000
  In4 In 0.50000 0.55771 0.00000 1.00000
  In5 In 0.00000 0.44229 0.50000 1.00000
  In6 In 0.00000 0.61606 0.65814 1.00000
  In7 In 0.00000 0.61606 0.34186 1.00000
  In8 In 0.50000 0.94018 0.00000 1.00000
  In9 In 0.00000 0.96822 0.13949 1.00000
  In10 In 0.50000 0.38394 0.15814 1.00000
  In11 In 0.00000 0.05982 0.50000 1.00000
  In12 In 0.50000 0.03178 0.36051 1.00000
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