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Ca5LaIn6

Alexandria ALEX

Alex-ID: agm006115417 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Ca5LaIn6
Alex-ID
agm006115417
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
349.34
ų
晶胞参数 a
5.4510
Å
晶胞参数 b
7.8215
Å
晶胞参数 c
8.6351
Å
α 角
90.00
°
β 角
71.60
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ca5LaIn6
Ca
5.00 · 41.7%
In
6.00 · 50.0%
La
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4681
eV/atom
校正后总能量
-37.1730
eV
原始总能量
-37.1730
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
4.5038
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

Ca5LaIn6

计算时间

2023-08-19 19:21:59.788013

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: agm006115417).

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 agm006115417
data_agm006115417
_cell_length_a     5.45097
_cell_length_b     7.82153
_cell_length_c     8.63511
_cell_angle_alpha  89.99998
_cell_angle_beta   71.60124
_cell_angle_gamma  89.99994
_cell_volume       349.33803
_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 0.66575 0.50000 0.66849 1.00000
  Ca2 Ca 0.33064 1.00000 0.33872 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Ca4 Ca 0.66936 0.00000 0.66128 1.00000
  Ca5 Ca 0.33425 0.50000 0.33151 1.00000
  In1 In 0.83249 0.74239 0.33504 1.00000
  In2 In 0.83247 0.25761 0.33504 1.00000
  In3 In 0.50002 0.25644 0.00000 1.00000
  In4 In 0.49998 0.74356 1.00000 1.00000
  In5 In 0.16753 0.74239 0.66496 1.00000
  In6 In 0.16751 0.25761 0.66496 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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