Mg5(Sc2Cd)2

Alexandria ALEX

Alex-ID: agm005677795 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

Mg5(Sc2Cd)2

Alex-ID

agm005677795

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

255.67

Å³

晶胞参数 a

3.2166

晶胞参数 b

7.7702

晶胞参数 c

10.2500

α 角

86.36

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

Mg5(Sc2Cd)2

5.00 · 45.5%

4.00 · 36.4%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.0736

eV/atom

形成能

-0.0638

eV/atom

校正后总能量

-35.8486

原始总能量

-35.8486

电子结构

间接带隙

0.0000

直接带隙

0.0017

费米能级态密度

11.7546

总磁矩

0.2120

μB

其他信息

原型 ID

A2B4C5_662_spg10

分解产物

MgScCd Mg3Sc MgSc3Cd2

计算时间

2023-06-22 03:45:09.325257

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: agm005677795).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005677795
data_agm005677795
_cell_length_a     3.21662
_cell_length_b     7.77019
_cell_length_c     10.24997
_cell_angle_alpha  86.36080
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.66848
_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 0.00000 0.42682 0.29353 1.00000
  Mg2 Mg 0.00000 0.79953 0.16722 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.00000 0.20047 0.83278 1.00000
  Mg5 Mg 0.00000 0.57318 0.70647 1.00000
  Sc1 Sc 0.50000 0.28575 0.55260 1.00000
  Sc2 Sc 0.50000 0.84750 0.89042 1.00000
  Sc3 Sc 0.50000 0.71425 0.44740 1.00000
  Sc4 Sc 0.50000 0.15250 0.10958 1.00000
  Cd1 Cd 0.00000 0.94507 0.63788 1.00000
  Cd2 Cd 0.00000 0.05493 0.36212 1.00000

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