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TiFe2CoB

Alexandria ALEX

Alex-ID: agm010753489 · 空间群: P2/m (#10)

基础信息

化学式
TiFe2CoB
Alex-ID
agm010753489
元素数
4
位点数
20
空间群
P2/m (#10)
晶系
monoclinic
体积
210.25
ų
晶胞参数 a
2.9345
Å
晶胞参数 b
8.4824
Å
晶胞参数 c
8.4467
Å
α 角
90.07
°
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
TiFe2CoB
Ti
4.00 · 20.0%
Fe
8.00 · 40.0%
Co
4.00 · 20.0%
B
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0066
eV/atom
形成能
-0.4292
eV/atom
校正后总能量
-163.0701
eV
原始总能量
-163.0701
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
17.5928
总磁矩
9.5813
μB

其他信息

原型 ID

ABCD2_2215_spg10

分解产物

Ti2Fe3Co3B2 Fe2Co TiFe2 TiB2

计算时间

2024-07-20 11:19:38.778708

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: agm010753489).

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 agm010753489
data_agm010753489
_cell_length_a     2.93447
_cell_length_b     8.48244
_cell_length_c     8.44672
_cell_angle_alpha  90.06704
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.25101
_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 0.00000 0.32105 0.32371 1.00000
  Ti2 Ti 0.00000 0.67895 0.67629 1.00000
  Ti3 Ti 0.00000 0.82607 0.17711 1.00000
  Ti4 Ti 0.00000 0.17393 0.82289 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.50000 0.93141 0.71614 1.00000
  Fe4 Fe 0.50000 0.06859 0.28386 1.00000
  Fe5 Fe 0.50000 0.71579 0.93245 1.00000
  Fe6 Fe 0.50000 0.28421 0.06755 1.00000
  Fe7 Fe 0.50000 0.78296 0.43208 1.00000
  Fe8 Fe 0.50000 0.21704 0.56792 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  Co3 Co 0.50000 0.43169 0.78269 1.00000
  Co4 Co 0.50000 0.56831 0.21731 1.00000
  B1 B 0.00000 0.87854 0.87883 1.00000
  B2 B 0.00000 0.12146 0.12117 1.00000
  B3 B 0.00000 0.37748 0.62003 1.00000
  B4 B 0.00000 0.62252 0.37997 1.00000
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