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TaNb(CrC2)2

Alexandria ALEX

Alex-ID: agm034807427 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
TaNb(CrC2)2
Alex-ID
agm034807427
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
161.74
ų
晶胞参数 a
6.1157
Å
晶胞参数 b
6.1157
Å
晶胞参数 c
6.1157
Å
α 角
119.97
°
β 角
120.04
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TaNb(CrC2)2
Ta
2.00 · 12.5%
Nb
2.00 · 12.5%
Cr
4.00 · 25.0%
C
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2006
eV/atom
形成能
-0.1258
eV/atom
校正后总能量
-158.1418
eV
原始总能量
-158.1418
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
10.3347
总磁矩
5.9817
μB

其他信息

原型 ID

ABC2D4_877_spg5

分解产物

Ta2Cr2C3 Nb6C5 C Cr3C2

计算时间

2024-10-14 10:32:57.253038

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: agm034807427).

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 agm034807427
data_agm034807427
_cell_length_a     6.11566
_cell_length_b     6.11566
_cell_length_c     6.11566
_cell_angle_alpha  119.96559
_cell_angle_beta   120.03656
_cell_angle_gamma  89.99816
_cell_volume       161.73662
_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 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  Cr4 Cr 0.50000 0.50000 0.50000 1.00000
  C1 C 0.74418 0.72995 0.48576 1.00000
  C2 C 0.74418 0.25842 0.01424 1.00000
  C3 C 0.25582 0.74158 0.98576 1.00000
  C4 C 0.25582 0.27005 0.51424 1.00000
  C5 C 0.26827 0.25695 0.01133 1.00000
  C6 C 0.74562 0.25695 0.48867 1.00000
  C7 C 0.25438 0.74305 0.51133 1.00000
  C8 C 0.73173 0.74305 0.98867 1.00000
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