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Ca4MgZr

Alexandria ALEX

Alex-ID: agm005454231 · 空间群: F-43m (#216)

基础信息

化学式
Ca4MgZr
Alex-ID
agm005454231
元素数
3
位点数
6
空间群
F-43m (#216)
晶系
cubic
体积
209.32
ų
晶胞参数 a
6.6647
Å
晶胞参数 b
6.6647
Å
晶胞参数 c
6.6647
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca4MgZr
Ca
4.00 · 66.7%
Mg
1.00 · 16.7%
Zr
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.5939
eV/atom
形成能
0.5654
eV/atom
校正后总能量
-14.7585
eV
原始总能量
-14.7585
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
13.1143
总磁矩
3.6007
μB

其他信息

原型 ID

ABC4_12_spg216

分解产物

Ca CaMg2 Zr

计算时间

2023-03-21 11:48:08.665680

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: agm005454231).

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 agm005454231
data_agm005454231
_cell_length_a     6.66466
_cell_length_b     6.66466
_cell_length_c     6.66466
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       209.32380
_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 0.87700 0.37433 0.37433 1.00000
  Ca2 Ca 0.37433 0.37433 0.87700 1.00000
  Ca3 Ca 0.37433 0.87700 0.37433 1.00000
  Ca4 Ca 0.37433 0.37433 0.37433 1.00000
  Mg1 Mg 0.75000 0.75000 0.75000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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