导航

HEAS Data Platform · 材料科学计算数据库

Ti5Fe4Co7

Alexandria ALEX

Alex-ID: agm008564889 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
Ti5Fe4Co7
Alex-ID
agm008564889
元素数
3
位点数
16
空间群
R3m (#160)
晶系
trigonal
体积
200.62
ų
晶胞参数 a
13.7674
Å
晶胞参数 b
13.7674
Å
晶胞参数 c
13.7674
Å
α 角
17.27
°
β 角
17.27
°
γ 角
17.27
°

组成

元素组成（原子分数）
组成信息
化学式
Ti5Fe4Co7
Ti
5.00 · 31.3%
Fe
4.00 · 25.0%
Co
7.00 · 43.8%

能量与稳定性

凸包上方能量
0.0921
eV/atom
形成能
-0.1961
eV/atom
校正后总能量
-126.3289
eV
原始总能量
-126.3289
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
12.3333
总磁矩
17.3573
μB

其他信息

原型 ID

A4B5C7_1_spg160

分解产物

TiFe2 Ti3Co5 TiCo3

计算时间

2024-05-09 08:41:01.863514

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: agm008564889).

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 agm008564889
data_agm008564889
_cell_length_a     13.76745
_cell_length_b     13.76745
_cell_length_c     13.76745
_cell_angle_alpha  17.26734
_cell_angle_beta   17.26734
_cell_angle_gamma  17.26734
_cell_volume       200.62376
_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 0.56021 0.56021 0.56021 1.00000
  Ti2 Ti 0.31499 0.31499 0.31499 1.00000
  Ti3 Ti 0.06243 0.06243 0.06243 1.00000
  Ti4 Ti 0.81215 0.81215 0.81215 1.00000
  Ti5 Ti 0.25036 0.25036 0.25036 1.00000
  Fe1 Fe 0.68820 0.68820 0.68820 1.00000
  Fe2 Fe 0.43720 0.43720 0.43720 1.00000
  Fe3 Fe 0.18632 0.18632 0.18632 1.00000
  Fe4 Fe 0.93845 0.93845 0.93845 1.00000
  Co1 Co 0.87365 0.87365 0.87365 1.00000
  Co2 Co 0.62660 0.62660 0.62660 1.00000
  Co3 Co 0.37563 0.37563 0.37563 1.00000
  Co4 Co 0.12441 0.12441 0.12441 1.00000
  Co5 Co 0.00072 0.00072 0.00072 1.00000
  Co6 Co 0.75000 0.75000 0.75000 1.00000
  Co7 Co 0.49869 0.49869 0.49869 1.00000
获取直接链接