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Mg3Cd6Sn

Alexandria ALEX

Alex-ID: agm006010077 · 空间群: Pnnm (#58)

Alexandria Database API

基础信息

化学式
Mg3Cd6Sn
Alex-ID
agm006010077
元素数
3
位点数
20
空间群
Pnnm (#58)
晶系
orthorhombic
体积
467.62
ų
晶胞参数 a
3.1149
Å
晶胞参数 b
10.8528
Å
晶胞参数 c
13.8329
Å
α 角
90.00
°
β 角
89.98
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Mg3Cd6Sn
Mg
6.00 · 30.0%
Cd
12.00 · 60.0%
Sn
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0745
eV/atom
形成能
-0.0095
eV/atom
校正后总能量
-28.8459
eV
原始总能量
-28.8459
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1021
eV
费米能级态密度
7.9207
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C6_1218_spg58

分解产物

MgCd3 Cd Mg2Sn

计算时间

2023-09-17 10:35:06

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: agm006010077).

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 agm006010077
data_agm006010077
_cell_length_a     3.11489
_cell_length_b     10.85277
_cell_length_c     13.83288
_cell_angle_alpha  89.99999
_cell_angle_beta   89.97947
_cell_angle_gamma  89.99997
_cell_volume       467.62322
_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 0.50005 0.10070 0.81636 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.49995 0.89930 0.18364 1.00000
  Mg4 Mg 0.00005 0.39930 0.31636 1.00000
  Mg5 Mg 0.00000 0.00000 0.50000 1.00000
  Mg6 Mg 0.99995 0.60070 0.68364 1.00000
  Cd1 Cd 0.50082 0.72872 0.85346 1.00000
  Cd2 Cd 0.50038 0.77594 0.54704 1.00000
  Cd3 Cd 0.50056 0.59564 0.21472 1.00000
  Cd4 Cd 0.49944 0.40436 0.78528 1.00000
  Cd5 Cd 0.49962 0.22406 0.45296 1.00000
  Cd6 Cd 0.49918 0.27128 0.14654 1.00000
  Cd7 Cd 0.00082 0.77129 0.35346 1.00000
  Cd8 Cd 0.00038 0.72407 0.04704 1.00000
  Cd9 Cd 0.00056 0.90437 0.71472 1.00000
  Cd10 Cd 0.99944 0.09563 0.28528 1.00000
  Cd11 Cd 0.99962 0.27593 0.95296 1.00000
  Cd12 Cd 0.99918 0.22871 0.64654 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
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