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Ta2CoNi9

Alexandria ALEX

Alex-ID: agm005864530 · 空间群: P-1 (#2)

基础信息

化学式
Ta2CoNi9
Alex-ID
agm005864530
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
143.83
ų
晶胞参数 a
6.2192
Å
晶胞参数 b
4.5953
Å
晶胞参数 c
5.8977
Å
α 角
71.88
°
β 角
65.46
°
γ 角
74.44
°

组成

元素组成(原子分数)
组成信息
化学式
Ta2CoNi9
Ta
2.00 · 16.7%
Co
1.00 · 8.3%
Ni
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0983
eV/atom
形成能
-0.1437
eV/atom
校正后总能量
-84.6087
eV
原始总能量
-84.6087
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
14.8328
总磁矩
2.3307
μB

其他信息

原型 ID

AB2C9_125_spg2

分解产物

CoNi3 TaNi3

计算时间

2023-07-24 07:36:09.974269

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: agm005864530).

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 agm005864530
data_agm005864530
_cell_length_a     6.21922
_cell_length_b     4.59535
_cell_length_c     5.89775
_cell_angle_alpha  71.88344
_cell_angle_beta   65.46197
_cell_angle_gamma  74.44318
_cell_volume       143.83311
_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 0.23568 0.09968 0.49821 1.00000
  Ta2 Ta 0.76432 0.90032 0.50179 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.34094 0.19023 0.96052 1.00000
  Ni2 Ni 0.65906 0.80977 0.03948 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ni4 Ni 0.39545 0.71094 0.84993 1.00000
  Ni5 Ni 0.78819 0.30131 0.71027 1.00000
  Ni6 Ni 0.05761 0.57660 0.76538 1.00000
  Ni7 Ni 0.60455 0.28906 0.15007 1.00000
  Ni8 Ni 0.94239 0.42340 0.23462 1.00000
  Ni9 Ni 0.21181 0.69869 0.28973 1.00000
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