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Ca2Mg3Zn2

Alexandria ALEX

Alex-ID: agm005516640 · 空间群: C2/m (#12)

基础信息

化学式
Ca2Mg3Zn2
Alex-ID
agm005516640
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
354.40
ų
晶胞参数 a
8.3238
Å
晶胞参数 b
8.3238
Å
晶胞参数 c
15.8475
Å
α 角
51.86
°
β 角
51.86
°
γ 角
24.62
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Mg3Zn2
Mg
6.00 · 42.9%
Zn
4.00 · 28.6%
Ca
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1546
eV/atom
形成能
-0.0343
eV/atom
校正后总能量
-23.1696
eV
原始总能量
-23.1696
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0846
eV
费米能级态密度
6.9080
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_181_spg12

分解产物

CaMgZn CaMg2Zn

计算时间

2023-06-11 12:36:22

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: agm005516640).

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 agm005516640
data_agm005516640
_cell_length_a     8.32383
_cell_length_b     8.32383
_cell_length_c     15.84755
_cell_angle_alpha  51.86221
_cell_angle_beta   51.86221
_cell_angle_gamma  24.61503
_cell_volume       354.39747
_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
  Mg1 Mg 0.88041 0.88041 0.10636 1.00000
  Mg2 Mg 0.11959 0.11959 0.89364 1.00000
  Mg3 Mg 0.79435 0.79435 0.89695 1.00000
  Mg4 Mg 0.20565 0.20565 0.10305 1.00000
  Mg5 Mg 0.67952 0.67952 0.48281 1.00000
  Mg6 Mg 0.32048 0.32048 0.51719 1.00000
  Zn1 Zn 0.72425 0.72425 0.70801 1.00000
  Zn2 Zn 0.27575 0.27575 0.29199 1.00000
  Zn3 Zn 0.56759 0.56759 0.06860 1.00000
  Zn4 Zn 0.43241 0.43241 0.93140 1.00000
  Ca1 Ca 0.94016 0.94016 0.27656 1.00000
  Ca2 Ca 0.05984 0.05984 0.72344 1.00000
  Ca3 Ca 0.59644 0.59644 0.34144 1.00000
  Ca4 Ca 0.40356 0.40356 0.65856 1.00000
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