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Ti2Cr6BAs

Alexandria ALEX

Alex-ID: agm013207073 · 空间群: Pmmn (#59)

基础信息

化学式
Ti2Cr6BAs
Alex-ID
agm013207073
元素数
4
位点数
20
空间群
Pmmn (#59)
晶系
orthorhombic
体积
273.67
ų
晶胞参数 a
4.9445
Å
晶胞参数 b
6.9895
Å
晶胞参数 c
7.9189
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2Cr6BAs
Ti
4.00 · 20.0%
Cr
12.00 · 60.0%
B
2.00 · 10.0%
As
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.6338
eV/atom
形成能
0.2414
eV/atom
校正后总能量
-164.8853
eV
原始总能量
-164.8853
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
16.2803
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_3_spg59

分解产物

Ti12As7 Ti2Cr3B4 Ti4As3 Cr

计算时间

2024-06-28 21:17:38.975978

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: agm013207073).

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 agm013207073
data_agm013207073
_cell_length_a     4.94450
_cell_length_b     6.98948
_cell_length_c     7.91890
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.67328
_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
  Ti1 Ti 0.50000 0.12583 0.80624 1.00000
  Ti2 Ti 0.00000 0.87417 0.30624 1.00000
  Ti3 Ti 0.50000 0.12583 0.19376 1.00000
  Ti4 Ti 0.00000 0.87417 0.69376 1.00000
  Cr1 Cr 0.50000 0.60029 0.74944 1.00000
  Cr2 Cr 0.50000 0.60029 0.25056 1.00000
  Cr3 Cr 0.00000 0.39971 0.75056 1.00000
  Cr4 Cr 0.00000 0.39971 0.24944 1.00000
  Cr5 Cr 0.25598 0.42257 0.00000 1.00000
  Cr6 Cr 0.74402 0.42257 0.00000 1.00000
  Cr7 Cr 0.22009 0.83062 0.00000 1.00000
  Cr8 Cr 0.77991 0.83062 0.00000 1.00000
  Cr9 Cr 0.72009 0.16938 0.50000 1.00000
  Cr10 Cr 0.27991 0.16938 0.50000 1.00000
  Cr11 Cr 0.24402 0.57743 0.50000 1.00000
  Cr12 Cr 0.75598 0.57743 0.50000 1.00000
  B1 B 0.50000 0.64028 0.00000 1.00000
  B2 B 0.00000 0.35972 0.50000 1.00000
  As1 As 0.00000 0.13151 0.00000 1.00000
  As2 As 0.50000 0.86849 0.50000 1.00000
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