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CrTc3W2

Alexandria ALEX

Alex-ID: agm034921626 · 空间群: Cmmm (#65)

基础信息

化学式
CrTc3W2
Alex-ID
agm034921626
元素数
3
位点数
6
空间群
Cmmm (#65)
晶系
orthorhombic
体积
89.49
ų
晶胞参数 a
6.9082
Å
晶胞参数 b
6.9082
Å
晶胞参数 c
3.1156
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.00
°

组成

元素组成(原子分数)
组成信息
化学式
CrTc3W2
Cr
1.00 · 16.7%
Tc
3.00 · 50.0%
W
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0537
eV/atom
形成能
0.0537
eV/atom
校正后总能量
-66.3056
eV
原始总能量
-66.3056
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0073
eV
费米能级态密度
5.3102
总磁矩
2.1694
μB

其他信息

原型 ID

AB2C3_541_spg1

分解产物

Cr Tc W

计算时间

2024-10-21 16:39:16.227027

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: agm034921626).

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 agm034921626
data_agm034921626
_cell_length_a     6.90820
_cell_length_b     6.90820
_cell_length_c     3.11557
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.99594
_cell_volume       89.48918
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.16748 0.83252 0.50000 1.00000
  Tc3 Tc 0.83252 0.16748 0.50000 1.00000
  W1 W 0.66255 0.33745 0.00000 1.00000
  W2 W 0.33745 0.66255 0.00000 1.00000
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