导航

HEAS Data Platform · 材料科学计算数据库

Ca3Mg7Cd4

Alexandria ALEX

Alex-ID: agm005698011 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ca3Mg7Cd4
Alex-ID
agm005698011
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
364.64
ų
晶胞参数 a
4.6236
Å
晶胞参数 b
9.0575
Å
晶胞参数 c
9.6951
Å
α 角
70.43
°
β 角
76.20
°
γ 角
75.21
°

组成

元素组成（原子分数）
组成信息
化学式
Ca3Mg7Cd4
Ca
3.00 · 21.4%
Mg
7.00 · 50.0%
Cd
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0101
eV/atom
形成能
-0.1716
eV/atom
校正后总能量
-23.2654
eV
原始总能量
-23.2654
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0076
eV
费米能级态密度
7.7939
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_35_spg12

分解产物

CaMgCd Mg3Cd Mg

计算时间

2023-06-29 17:19:19.844186

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: agm005698011).

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 agm005698011
data_agm005698011
_cell_length_a     4.62358
_cell_length_b     9.05751
_cell_length_c     9.69509
_cell_angle_alpha  70.43368
_cell_angle_beta   76.20495
_cell_angle_gamma  75.21250
_cell_volume       364.64449
_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 0.30689 0.18741 0.19881 1.00000
  Ca2 Ca 0.69311 0.81259 0.80119 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.32024 0.84528 0.51424 1.00000
  Mg2 Mg 0.49101 0.21330 0.80468 1.00000
  Mg3 Mg 0.83976 0.38935 0.93112 1.00000
  Mg4 Mg 0.67976 0.15472 0.48576 1.00000
  Mg5 Mg 0.16024 0.61065 0.06888 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.50899 0.78670 0.19532 1.00000
  Cd1 Cd 0.65906 0.44401 0.23787 1.00000
  Cd2 Cd 0.34094 0.55599 0.76213 1.00000
  Cd3 Cd 0.88519 0.90371 0.32590 1.00000
  Cd4 Cd 0.11481 0.09629 0.67410 1.00000
获取直接链接