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Sc4BeCu12

Alexandria ALEX

Alex-ID: agm099433145 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Sc4BeCu12
Alex-ID
agm099433145
元素数
3
位点数
17
空间群
P4/mmm (#123)
晶系
tetragonal
体积
245.37
ų
晶胞参数 a
7.7382
Å
晶胞参数 b
7.7382
Å
晶胞参数 c
4.0977
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
Sc4BeCu12
Sc
4.00 · 23.5%
Be
1.00 · 5.9%
Cu
12.00 · 70.6%

能量与稳定性

凸包上方能量
0.1500
eV/atom
形成能
-0.0312
eV/atom
校正后总能量
-79.5026
eV
原始总能量
-79.5026
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
13.1823
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C12_333_spg123

分解产物

ScCu2 ScBe2Cu3 Sc2Cu7

计算时间

2025-04-13 06:16:38

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: agm099433145).

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 agm099433145
data_agm099433145
_cell_length_a     7.73816
_cell_length_b     7.73816
_cell_length_c     4.09772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.36763
_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
  Sc1 Sc 0.75622 0.75622 0.00000 1.00000
  Sc2 Sc 0.24378 0.75622 0.00000 1.00000
  Sc3 Sc 0.75622 0.24378 0.00000 1.00000
  Sc4 Sc 0.24378 0.24378 0.00000 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.69556 0.50000 1.00000
  Cu2 Cu 0.50000 0.73164 0.50000 1.00000
  Cu3 Cu 0.00000 0.30444 0.50000 1.00000
  Cu4 Cu 0.50000 0.26836 0.50000 1.00000
  Cu5 Cu 0.69556 0.00000 0.50000 1.00000
  Cu6 Cu 0.30444 0.00000 0.50000 1.00000
  Cu7 Cu 0.73164 0.50000 0.50000 1.00000
  Cu8 Cu 0.26836 0.50000 0.50000 1.00000
  Cu9 Cu 0.00000 0.00000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.00000 1.00000
  Cu11 Cu 0.00000 0.50000 0.00000 1.00000
  Cu12 Cu 0.50000 0.50000 0.00000 1.00000
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