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TiFe2Pd

Alexandria ALEX

Alex-ID: agm002322366 · 空间群: I4/mmm (#139)

基础信息

化学式
TiFe2Pd
Alex-ID
agm002322366
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
109.68
ų
晶胞参数 a
4.7950
Å
晶胞参数 b
5.2176
Å
晶胞参数 c
5.2262
Å
α 角
90.00
°
β 角
90.00
°
γ 角
122.98
°

组成

元素组成(原子分数)
组成信息
化学式
TiFe2Pd
Fe
4.00 · 50.0%
Pd
2.00 · 25.0%
Ti
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1585
eV/atom
形成能
-0.2016
eV/atom
校正后总能量
-61.6394
eV
原始总能量
-61.6394
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0059
eV
费米能级态密度
6.5917
总磁矩
8.8623
μB

其他信息

原型 ID

ABC2_1002_spg139

分解产物

TiFe2 TiPd3 Fe

计算时间

2019-01-01 21:31:18

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: agm002322366).

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 agm002322366
data_agm002322366
_cell_length_a     4.79497
_cell_length_b     5.21759
_cell_length_c     5.22616
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.97833
_cell_volume       109.68230
_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
  Fe1 Fe 0.50000 0.75000 0.49998 1.00000
  Fe2 Fe 0.50000 0.25000 0.50002 1.00000
  Fe3 Fe 0.50000 0.25000 0.99998 1.00000
  Fe4 Fe 0.50000 0.75000 0.00002 1.00000
  Pd1 Pd 0.00000 0.75004 0.25000 1.00000
  Pd2 Pd 1.00000 0.24996 0.75000 1.00000
  Ti1 Ti 0.99999 0.25005 0.25000 1.00000
  Ti2 Ti 0.00001 0.74995 0.75000 1.00000
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