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Tm2CdC

Alexandria ALEX

Alex-ID: agm005647653 · 空间群: Ima2 (#46)

基础信息

化学式
Tm2CdC
Alex-ID
agm005647653
元素数
3
位点数
8
空间群
Ima2 (#46)
晶系
orthorhombic
体积
183.07
ų
晶胞参数 a
4.9530
Å
晶胞参数 b
6.7170
Å
晶胞参数 c
6.7170
Å
α 角
65.75
°
β 角
68.36
°
γ 角
68.36
°

组成

元素组成(原子分数)
组成信息
化学式
Tm2CdC
Tm
4.00 · 50.0%
Cd
2.00 · 25.0%
C
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2049
eV/atom
形成能
-0.1548
eV/atom
校正后总能量
-39.4196
eV
原始总能量
-39.4196
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1881
eV
费米能级态密度
3.6727
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_9062_spg46

分解产物

Tm3CdC Tm3Cd3C Tm3C4

计算时间

2023-07-11 20:43:12.035494

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: agm005647653).

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 agm005647653
data_agm005647653
_cell_length_a     4.95304
_cell_length_b     6.71702
_cell_length_c     6.71702
_cell_angle_alpha  65.74927
_cell_angle_beta   68.36493
_cell_angle_gamma  68.36494
_cell_volume       183.07011
_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
  Tm1 Tm 0.45944 0.81357 0.26754 1.00000
  Tm2 Tm 0.54056 0.23246 0.68643 1.00000
  Tm3 Tm 0.85490 0.61835 0.67184 1.00000
  Tm4 Tm 0.14510 0.82816 0.88165 1.00000
  Cd1 Cd 0.83118 0.18818 0.14946 1.00000
  Cd2 Cd 0.16882 0.35054 0.31182 1.00000
  C1 C 0.37126 0.61332 0.64416 1.00000
  C2 C 0.62874 0.85584 0.88668 1.00000
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