Mg4Ga5Cu3

Alexandria ALEX

Alex-ID: agm005693540 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Mg4Ga5Cu3

Alex-ID

agm005693540

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

219.21

Å³

晶胞参数 a

4.7719

晶胞参数 b

5.4621

晶胞参数 c

9.3254

α 角

92.46

β 角

99.64

γ 角

66.22

组成

元素组成（原子分数）

组成信息

化学式

Mg4Ga5Cu3

4.00 · 33.3%

5.00 · 41.7%

3.00 · 25.0%

能量与稳定性

凸包上方能量

0.1060

eV/atom

形成能

-0.0657

eV/atom

校正后总能量

-34.7931

原始总能量

-34.7931

电子结构

间接带隙

0.0000

直接带隙

0.0461

费米能级态密度

3.1016

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C5_176_spg2

分解产物

Mg2GaCu3 MgGa2Cu MgGa

计算时间

2023-06-29 12:45:19.178554

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: agm005693540).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005693540
data_agm005693540
_cell_length_a     4.77192
_cell_length_b     5.46208
_cell_length_c     9.32544
_cell_angle_alpha  92.46246
_cell_angle_beta   99.64017
_cell_angle_gamma  66.22438
_cell_volume       219.21331
_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 0.13234 0.70515 0.00224 1.00000
  Mg2 Mg 0.89730 0.02158 0.65860 1.00000
  Mg3 Mg 0.10270 0.97842 0.34140 1.00000
  Mg4 Mg 0.86766 0.29485 0.99776 1.00000
  Ga1 Ga 0.45839 0.97607 0.85843 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Ga3 Ga 0.62083 0.54835 0.24733 1.00000
  Ga4 Ga 0.37917 0.45165 0.75267 1.00000
  Ga5 Ga 0.54161 0.02393 0.14157 1.00000
  Cu1 Cu 0.18118 0.42679 0.25594 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Cu3 Cu 0.81882 0.57321 0.74406 1.00000

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