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Tm3Mn7C2

Alexandria ALEX

Alex-ID: agm101804350 · 空间群: R-3m (#166)

基础信息

化学式
Tm3Mn7C2
Alex-ID
agm101804350
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
165.53
ų
晶胞参数 a
5.2217
Å
晶胞参数 b
5.2217
Å
晶胞参数 c
7.6317
Å
α 角
69.99
°
β 角
110.01
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
Tm3Mn7C2
Tm
3.00 · 25.0%
Mn
7.00 · 58.3%
C
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0624
eV/atom
形成能
-0.0992
eV/atom
校正后总能量
-97.2400
eV
原始总能量
-97.2400
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
7.7280
总磁矩
8.8918
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

Tm2Mn17C Tm2MnC2 Tm2C

计算时间

2025-05-15 18:13:28

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: agm101804350).

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 agm101804350
data_agm101804350
_cell_length_a     5.22167
_cell_length_b     5.22167
_cell_length_c     7.63173
_cell_angle_alpha  69.98695
_cell_angle_beta   110.01305
_cell_angle_gamma  120.00844
_cell_volume       165.52637
_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 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.85551 0.14449 0.56647 1.00000
  Tm3 Tm 0.14449 0.85551 0.43353 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.43553 0.06701 0.80423 1.00000
  Mn3 Mn 0.93299 0.56447 0.80423 1.00000
  Mn4 Mn 0.43567 0.56433 0.80416 1.00000
  Mn5 Mn 0.56447 0.93299 0.19577 1.00000
  Mn6 Mn 0.56433 0.43567 0.19584 1.00000
  Mn7 Mn 0.06701 0.43553 0.19577 1.00000
  C1 C 0.66666 0.33334 0.00005 1.00000
  C2 C 0.33334 0.66666 0.99995 1.00000
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