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MgZrTa

Alexandria ALEX

Alex-ID: agm005648948 · 空间群: Cmme (#67)

基础信息

化学式
MgZrTa
Alex-ID
agm005648948
元素数
3
位点数
6
空间群
Cmme (#67)
晶系
orthorhombic
体积
126.14
ų
晶胞参数 a
2.9960
Å
晶胞参数 b
2.9946
Å
晶胞参数 c
15.0399
Å
α 角
78.56
°
β 角
93.41
°
γ 角
107.49
°

组成

元素组成(原子分数)
组成信息
化学式
MgZrTa
Mg
2.00 · 33.3%
Zr
2.00 · 33.3%
Ta
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0627
eV/atom
形成能
0.0460
eV/atom
校正后总能量
-43.7147
eV
原始总能量
-43.7147
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0049
eV
费米能级态密度
5.9155
总磁矩
0.0009
μB

其他信息

原型 ID

ABC_2235_spg1

分解产物

MgZr Ta

计算时间

2023-06-19 10:41:15.424064

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: agm005648948).

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 agm005648948
data_agm005648948
_cell_length_a     2.99603
_cell_length_b     2.99458
_cell_length_c     15.03989
_cell_angle_alpha  78.55744
_cell_angle_beta   93.41303
_cell_angle_gamma  107.49320
_cell_volume       126.13730
_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 0.74936 0.33398 0.41322 1.00000
  Mg2 Mg 0.25064 0.66602 0.58678 1.00000
  Zr1 Zr 0.75165 0.98376 0.76733 1.00000
  Zr2 Zr 0.24835 0.01624 0.23267 1.00000
  Ta1 Ta 0.74946 0.67618 0.07363 1.00000
  Ta2 Ta 0.25054 0.32382 0.92637 1.00000
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