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Tc2C3

Alexandria ALEX

Alex-ID: agm005508387 · 空间群: Fdd2 (#43)

基础信息

化学式
Tc2C3
Alex-ID
agm005508387
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
100.30
ų
晶胞参数 a
6.1235
Å
晶胞参数 b
5.1837
Å
晶胞参数 c
4.9974
Å
α 角
73.92
°
β 角
54.43
°
γ 角
51.64
°

组成

元素组成(原子分数)
组成信息
化学式
Tc2C3
Tc
4.00 · 40.0%
C
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.7422
eV/atom
形成能
0.7422
eV/atom
校正后总能量
-89.3849
eV
原始总能量
-89.3849
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0838
eV
费米能级态密度
2.5547
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_621_spg43

分解产物

C Tc

计算时间

2023-03-19 17:20:15.025756

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: agm005508387).

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 agm005508387
data_agm005508387
_cell_length_a     6.12354
_cell_length_b     5.18373
_cell_length_c     4.99737
_cell_angle_alpha  73.92384
_cell_angle_beta   54.43147
_cell_angle_gamma  51.64469
_cell_volume       100.30298
_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
  Tc1 Tc 0.89371 0.16034 0.47417 1.00000
  Tc2 Tc 0.47179 0.47417 0.16034 1.00000
  Tc3 Tc 0.77583 0.77821 0.35629 1.00000
  Tc4 Tc 0.08966 0.35629 0.77821 1.00000
  C1 C 0.30245 0.99163 0.02599 1.00000
  C2 C 0.67992 0.02599 0.99163 1.00000
  C3 C 0.22401 0.57008 0.94755 1.00000
  C4 C 0.25837 0.94755 0.57008 1.00000
  C5 C 0.65213 0.84787 0.84787 1.00000
  C6 C 0.40213 0.59787 0.59787 1.00000
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