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Ta3(NbC2)2

Alexandria ALEX

Alex-ID: agm005665166 · 空间群: C2/m (#12)

基础信息

化学式
Ta3(NbC2)2
Alex-ID
agm005665166
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
111.49
ų
晶胞参数 a
3.1623
Å
晶胞参数 b
5.4646
Å
晶胞参数 c
7.0572
Å
α 角
75.48
°
β 角
77.05
°
γ 角
73.18
°

组成

元素组成(原子分数)
组成信息
化学式
Ta3(NbC2)2
Ta
3.00 · 33.3%
Nb
2.00 · 22.2%
C
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0052
eV/atom
形成能
-0.5955
eV/atom
校正后总能量
-97.9521
eV
原始总能量
-97.9521
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
2.5843
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_761_spg12

分解产物

Ta2Nb2C3 Ta6C5 Nb6C5

计算时间

2023-06-26 19:35:55.085362

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: agm005665166).

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 agm005665166
data_agm005665166
_cell_length_a     3.16228
_cell_length_b     5.46458
_cell_length_c     7.05724
_cell_angle_alpha  75.48065
_cell_angle_beta   77.05326
_cell_angle_gamma  73.18134
_cell_volume       111.48768
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.20493 0.39489 0.19523 1.00000
  Ta3 Ta 0.79507 0.60511 0.80477 1.00000
  Nb1 Nb 0.60561 0.18108 0.60770 1.00000
  Nb2 Nb 0.39439 0.81892 0.39230 1.00000
  C1 C 0.79878 0.10229 0.30014 1.00000
  C2 C 0.20122 0.89771 0.69986 1.00000
  C3 C 0.39698 0.30333 0.90271 1.00000
  C4 C 0.60302 0.69667 0.09729 1.00000
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