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CaNd5Sb6

Alexandria ALEX

Alex-ID: agm003678061 · 空间群: C2/m (#12)

基础信息

化学式
CaNd5Sb6
Alex-ID
agm003678061
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
394.30
ų
晶胞参数 a
7.8441
Å
晶胞参数 b
7.8437
Å
晶胞参数 c
7.8492
Å
α 角
60.02
°
β 角
80.39
°
γ 角
70.48
°

组成

元素组成(原子分数)
组成信息
化学式
CaNd5Sb6
Ca
1.00 · 8.3%
Nd
5.00 · 41.7%
Sb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0307
eV/atom
形成能
-1.1116
eV/atom
校正后总能量
-63.9375
eV
原始总能量
-63.9375
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.6738
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_8_spg12

分解产物

NdSb CaSb

计算时间

2022-04-28 02:38:20.665249

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: agm003678061).

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 agm003678061
data_agm003678061
_cell_length_a     7.84413
_cell_length_b     7.84368
_cell_length_c     7.84921
_cell_angle_alpha  60.02330
_cell_angle_beta   80.39129
_cell_angle_gamma  70.48384
_cell_volume       394.29911
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.16621 0.66758 1.00000
  Nd2 Nd 1.00000 0.33305 0.33390 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.66695 0.66610 1.00000
  Nd5 Nd 0.50000 0.83379 0.33242 1.00000
  Sb1 Sb 0.74974 0.08356 0.33511 1.00000
  Sb2 Sb 0.25026 0.58133 0.33511 1.00000
  Sb3 Sb 0.25082 0.25160 1.00000 1.00000
  Sb4 Sb 0.74918 0.74840 0.00000 1.00000
  Sb5 Sb 0.74974 0.41867 0.66489 1.00000
  Sb6 Sb 0.25026 0.91644 0.66489 1.00000
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