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Ta2FeNi7Pt2

Alexandria ALEX

Alex-ID: agm004591503 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Ta2FeNi7Pt2
Alex-ID
agm004591503
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
161.06
ų
晶胞参数 a
3.3921
Å
晶胞参数 b
3.3921
Å
晶胞参数 c
14.2042
Å
α 角
83.10
°
β 角
83.10
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ta2FeNi7Pt2
Ta
2.00 · 16.7%
Fe
1.00 · 8.3%
Ni
7.00 · 58.3%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2243
eV/atom
形成能
-0.1500
eV/atom
校正后总能量
-86.6309
eV
原始总能量
-86.6309
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
10.6599
总磁矩
4.7962
μB

其他信息

原型 ID

AB2C2D7_153_spg12

分解产物

TaNi2Pt FeNi3

计算时间

2022-06-25 12:59:35.588151

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: agm004591503).

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 agm004591503
data_agm004591503
_cell_length_a     3.39212
_cell_length_b     3.39212
_cell_length_c     14.20417
_cell_angle_alpha  83.09810
_cell_angle_beta   83.09810
_cell_angle_gamma  89.99952
_cell_volume       161.06285
_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
  Ta1 Ta 0.68243 0.68243 0.63650 1.00000
  Ta2 Ta 0.31757 0.31757 0.36350 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.22972 0.22972 0.53990 1.00000
  Ni3 Ni 0.77028 0.77028 0.46010 1.00000
  Ni4 Ni 0.06677 0.56660 0.86939 1.00000
  Ni5 Ni 0.56660 0.06677 0.86939 1.00000
  Ni6 Ni 0.43340 0.93323 0.13061 1.00000
  Ni7 Ni 0.93323 0.43340 0.13061 1.00000
  Pt1 Pt 0.86261 0.86261 0.27324 1.00000
  Pt2 Pt 0.13739 0.13739 0.72676 1.00000
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