导航

HEAS Data Platform · 材料科学计算数据库

Mg2Ta3

Alexandria ALEX

Alex-ID: agm005508173 · 空间群: Fdd2 (#43)

基础信息

化学式
Mg2Ta3
Alex-ID
agm005508173
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
192.00
ų
晶胞参数 a
8.5687
Å
晶胞参数 b
7.5310
Å
晶胞参数 c
5.6668
Å
α 角
79.60
°
β 角
59.82
°
γ 角
40.58
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2Ta3
Mg
4.00 · 40.0%
Ta
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.4464
eV/atom
形成能
0.4464
eV/atom
校正后总能量
-73.0302
eV
原始总能量
-73.0302
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
10.2026
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_55_spg43

分解产物

Ta Mg

计算时间

2023-03-20 07:26:10.635851

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: agm005508173).

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 agm005508173
data_agm005508173
_cell_length_a     8.56868
_cell_length_b     7.53103
_cell_length_c     5.66685
_cell_angle_alpha  79.60055
_cell_angle_beta   59.82159
_cell_angle_gamma  40.57787
_cell_volume       192.00485
_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
  Mg1 Mg 0.21901 0.88355 0.36019 1.00000
  Mg2 Mg 0.53725 0.36019 0.88355 1.00000
  Mg3 Mg 0.36645 0.03099 0.71275 1.00000
  Mg4 Mg 0.88981 0.71275 0.03099 1.00000
  Ta1 Ta 0.76391 0.44068 0.33828 1.00000
  Ta2 Ta 0.45713 0.33828 0.44068 1.00000
  Ta3 Ta 0.80932 0.48609 0.79287 1.00000
  Ta4 Ta 0.91172 0.79287 0.48609 1.00000
  Ta5 Ta 0.02271 0.97729 0.97729 1.00000
  Ta6 Ta 0.27271 0.22729 0.22729 1.00000
获取直接链接