导航

HEAS Data Platform · 材料科学计算数据库

TaNb2CrC4

Alexandria ALEX

Alex-ID: agm034117987 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
TaNb2CrC4
Alex-ID
agm034117987
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
173.55
ų
晶胞参数 a
6.2601
Å
晶胞参数 b
6.2601
Å
晶胞参数 c
6.2601
Å
α 角
120.43
°
β 角
119.50
°
γ 角
90.06
°

组成

元素组成（原子分数）
组成信息
化学式
TaNb2CrC4
Ta
2.00 · 12.5%
Nb
4.00 · 25.0%
Cr
2.00 · 12.5%
C
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1349
eV/atom
形成能
-0.2968
eV/atom
校正后总能量
-161.7717
eV
原始总能量
-161.7717
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0049
eV
费米能级态密度
4.4215
总磁矩
3.2728
μB

其他信息

原型 ID

ABC2D4_272_spg15

分解产物

Ta2Cr2C3 Nb6C5 C

计算时间

2024-10-15 09:25:16.555298

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: agm034117987).

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 agm034117987
data_agm034117987
_cell_length_a     6.26010
_cell_length_b     6.26010
_cell_length_c     6.26010
_cell_angle_alpha  120.42637
_cell_angle_beta   119.50361
_cell_angle_gamma  90.06251
_cell_volume       173.54932
_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 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  Nb3 Nb 0.50000 0.00000 0.00000 1.00000
  Nb4 Nb 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  C1 C 0.75132 0.76121 0.50989 1.00000
  C2 C 0.75132 0.24142 0.99011 1.00000
  C3 C 0.24868 0.75858 0.00989 1.00000
  C4 C 0.24868 0.23879 0.49011 1.00000
  C5 C 0.24200 0.24497 0.99703 1.00000
  C6 C 0.74794 0.24497 0.50297 1.00000
  C7 C 0.25206 0.75503 0.49703 1.00000
  C8 C 0.75800 0.75503 0.00297 1.00000
获取直接链接