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CaLaMg6

Alexandria ALEX

Alex-ID: agm005249342 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
CaLaMg6
Alex-ID
agm005249342
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
442.43
ų
晶胞参数 a
4.7583
Å
晶胞参数 b
9.6505
Å
晶胞参数 c
9.6348
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
CaLaMg6
Ca
2.00 · 12.5%
La
2.00 · 12.5%
Mg
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0703
eV/atom
形成能
-0.0475
eV/atom
校正后总能量
-33.7546
eV
原始总能量
-33.7546
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
12.1532
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_1495_spg123

分解产物

La2Mg17 LaMg3 CaMg2

计算时间

2024-10-06 02:17:25

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: agm005249342).

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 agm005249342
data_agm005249342
_cell_length_a     4.75832
_cell_length_b     9.65046
_cell_length_c     9.63482
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       442.43105
_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 0.50000 0.00000 0.12509 1.00000
  Ca2 Ca 0.50000 0.50000 0.62509 1.00000
  La1 La 0.50000 0.00000 0.62496 1.00000
  La2 La 0.50000 0.50000 0.12496 1.00000
  Mg1 Mg 0.50000 0.25009 0.37503 1.00000
  Mg2 Mg 0.50000 0.74991 0.37503 1.00000
  Mg3 Mg 0.00000 0.25070 0.62493 1.00000
  Mg4 Mg 0.00000 0.74930 0.62493 1.00000
  Mg5 Mg 0.00000 0.00000 0.37423 1.00000
  Mg6 Mg 0.00000 0.00000 0.87578 1.00000
  Mg7 Mg 0.50000 0.75009 0.87503 1.00000
  Mg8 Mg 0.50000 0.24991 0.87503 1.00000
  Mg9 Mg 0.00000 0.75070 0.12493 1.00000
  Mg10 Mg 0.00000 0.24930 0.12493 1.00000
  Mg11 Mg 0.00000 0.50000 0.87423 1.00000
  Mg12 Mg 0.00000 0.50000 0.37578 1.00000
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