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Mg3(Be2B)2

Alexandria ALEX

Alex-ID: agm021685083 · 空间群: P6/mmm (#191)

基础信息

化学式
Mg3(Be2B)2
Alex-ID
agm021685083
元素数
3
位点数
9
空间群
P6/mmm (#191)
晶系
hexagonal
体积
109.58
ų
晶胞参数 a
3.3895
Å
晶胞参数 b
3.3895
Å
晶胞参数 c
11.0134
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mg3(Be2B)2
Mg
3.00 · 33.3%
Be
4.00 · 44.4%
B
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.4778
eV/atom
形成能
0.4310
eV/atom
校正后总能量
-29.1641
eV
原始总能量
-29.1641
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
2.6906
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_2632_spg191

分解产物

MgBe13 Mg MgB2

计算时间

2024-06-16 21:18:14

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: agm021685083).

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 agm021685083
data_agm021685083
_cell_length_a     3.38953
_cell_length_b     3.38953
_cell_length_c     11.01342
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       109.57999
_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 0.00000 0.15273 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.00000 0.84727 1.00000
  Be1 Be 0.33333 0.66667 0.32682 1.00000
  Be2 Be 0.66667 0.33333 0.32682 1.00000
  Be3 Be 0.33333 0.66667 0.67318 1.00000
  Be4 Be 0.66667 0.33333 0.67318 1.00000
  B1 B 0.33333 0.66667 0.00000 1.00000
  B2 B 0.66667 0.33333 0.00000 1.00000
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