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Tm5MgCd6

Alexandria ALEX

Alex-ID: agm006085877 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Tm5MgCd6
Alex-ID
agm006085877
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
294.70
ų
晶胞参数 a
5.1459
Å
晶胞参数 b
8.9694
Å
晶胞参数 c
8.9694
Å
α 角
119.75
°
β 角
106.70
°
γ 角
106.70
°

组成

元素组成（原子分数）
组成信息
化学式
Tm5MgCd6
Mg
1.00 · 8.3%
Tm
5.00 · 41.7%
Cd
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0096
eV/atom
形成能
-0.2896
eV/atom
校正后总能量
-32.9693
eV
原始总能量
-32.9693
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
7.4925
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_55_spg71

分解产物

Tm3MgCd4 TmCd

计算时间

2023-08-31 22:38:32.618648

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: agm006085877).

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 agm006085877
data_agm006085877
_cell_length_a     5.14586
_cell_length_b     8.96936
_cell_length_c     8.96936
_cell_angle_alpha  119.74695
_cell_angle_beta   106.69925
_cell_angle_gamma  106.69924
_cell_volume       294.69578
_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 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.16698 0.83302 1.00000
  Tm2 Tm 1.00000 0.33298 0.66702 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Tm4 Tm 0.00000 0.66702 0.33298 1.00000
  Tm5 Tm 0.50000 0.83302 0.16698 1.00000
  Cd1 Cd 0.24250 0.07987 0.40586 1.00000
  Cd2 Cd 0.75750 0.59414 0.92013 1.00000
  Cd3 Cd 0.73894 0.23848 0.23848 1.00000
  Cd4 Cd 0.26106 0.76152 0.76152 1.00000
  Cd5 Cd 0.24250 0.40586 0.07987 1.00000
  Cd6 Cd 0.75750 0.92013 0.59414 1.00000
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