导航

HEAS Data Platform · 材料科学计算数据库

Ta2Be2CoNi5

Alexandria ALEX

Alex-ID: agm005140451 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Ta2Be2CoNi5
Alex-ID
agm005140451
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
228.83
ų
晶胞参数 a
3.3153
Å
晶胞参数 b
8.3080
Å
晶胞参数 c
8.3080
Å
α 角
90.00
°
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
Ta2Be2CoNi5
Ta
4.00 · 20.0%
Be
4.00 · 20.0%
Co
2.00 · 10.0%
Ni
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.1829
eV/atom
形成能
-0.2034
eV/atom
校正后总能量
-138.4700
eV
原始总能量
-138.4700
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
14.9591
总磁矩
0.6222
μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

Ta2Co Be6CoNi5 Ta7Co6 TaNi3

计算时间

2022-07-14 15:22:52.484947

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: agm005140451).

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 agm005140451
data_agm005140451
_cell_length_a     3.31529
_cell_length_b     8.30804
_cell_length_c     8.30804
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.83289
_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 0.00000 0.68352 0.18352 1.00000
  Ta2 Ta 0.00000 0.31648 0.81648 1.00000
  Ta3 Ta 0.00000 0.18352 0.31648 1.00000
  Ta4 Ta 0.00000 0.81648 0.68352 1.00000
  Be1 Be 0.00000 0.11200 0.61200 1.00000
  Be2 Be 0.00000 0.88800 0.38800 1.00000
  Be3 Be 0.00000 0.61200 0.88800 1.00000
  Be4 Be 0.00000 0.38800 0.11200 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.20971 0.06310 1.00000
  Ni2 Ni 0.50000 0.79029 0.93690 1.00000
  Ni3 Ni 0.50000 0.06310 0.79029 1.00000
  Ni4 Ni 0.50000 0.70971 0.43690 1.00000
  Ni5 Ni 0.50000 0.93690 0.20971 1.00000
  Ni6 Ni 0.50000 0.29029 0.56310 1.00000
  Ni7 Ni 0.50000 0.56310 0.70971 1.00000
  Ni8 Ni 0.50000 0.43690 0.29029 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
获取直接链接