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Cr3TcRu2

Alexandria ALEX

Alex-ID: agm017380194 · 空间群: Cmmm (#65)

基础信息

化学式
Cr3TcRu2
Alex-ID
agm017380194
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
159.67
ų
晶胞参数 a
6.7183
Å
晶胞参数 b
6.7183
Å
晶胞参数 c
5.9004
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.16
°

组成

元素组成(原子分数)
组成信息
化学式
Cr3TcRu2
Cr
6.00 · 50.0%
Tc
2.00 · 16.7%
Ru
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1708
eV/atom
形成能
0.1369
eV/atom
校正后总能量
-113.9326
eV
原始总能量
-113.9326
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
16.2108
总磁矩
9.3008
μB

其他信息

原型 ID

AB2C3_2157_spg65

分解产物

TcRu TcRu3 Cr

计算时间

2024-10-21 15:13:21.746486

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: agm017380194).

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 agm017380194
data_agm017380194
_cell_length_a     6.71828
_cell_length_b     6.71828
_cell_length_c     5.90040
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.16340
_cell_volume       159.66607
_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 0.33081 0.66919 0.25785 1.00000
  Cr2 Cr 0.00000 0.00000 0.75598 1.00000
  Cr3 Cr 0.66919 0.33081 0.74215 1.00000
  Cr4 Cr 0.33081 0.66919 0.74215 1.00000
  Cr5 Cr 0.66919 0.33081 0.25785 1.00000
  Cr6 Cr 0.00000 0.00000 0.24402 1.00000
  Tc1 Tc 0.83701 0.16299 0.50000 1.00000
  Tc2 Tc 0.16299 0.83701 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Ru3 Ru 0.83123 0.16877 0.00000 1.00000
  Ru4 Ru 0.16877 0.83123 0.00000 1.00000
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