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Mg2TaB2Os5

Alexandria ALEX

Alex-ID: agm005138317 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Mg2TaB2Os5
Alex-ID
agm005138317
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
277.60
ų
晶胞参数 a
2.9939
Å
晶胞参数 b
9.6292
Å
晶胞参数 c
9.6292
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
Mg2TaB2Os5
Mg
4.00 · 20.0%
Ta
2.00 · 10.0%
B
4.00 · 20.0%
Os
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.1624
eV/atom
形成能
-0.0540
eV/atom
校正后总能量
-170.1706
eV
原始总能量
-170.1706
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
14.5731
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_6_spg127

分解产物

MgB4Os3 Ta7(B4Os3)2 Os Mg

计算时间

2022-07-14 13:36:41.579283

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: agm005138317).

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 agm005138317
data_agm005138317
_cell_length_a     2.99387
_cell_length_b     9.62922
_cell_length_c     9.62922
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.59767
_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 0.00000 0.67736 0.17736 1.00000
  Mg2 Mg 0.00000 0.32264 0.82264 1.00000
  Mg3 Mg 0.00000 0.17736 0.32264 1.00000
  Mg4 Mg 0.00000 0.82264 0.67736 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12096 0.62096 1.00000
  B2 B 0.00000 0.87904 0.37904 1.00000
  B3 B 0.00000 0.62096 0.87904 1.00000
  B4 B 0.00000 0.37904 0.12096 1.00000
  Os1 Os 0.50000 0.21991 0.07080 1.00000
  Os2 Os 0.50000 0.78009 0.92920 1.00000
  Os3 Os 0.50000 0.07080 0.78009 1.00000
  Os4 Os 0.50000 0.71991 0.42920 1.00000
  Os5 Os 0.50000 0.92920 0.21991 1.00000
  Os6 Os 0.50000 0.28009 0.57080 1.00000
  Os7 Os 0.50000 0.57080 0.71991 1.00000
  Os8 Os 0.50000 0.42920 0.28009 1.00000
  Os9 Os 0.50000 0.50000 0.00000 1.00000
  Os10 Os 0.50000 0.00000 0.50000 1.00000
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