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LiErBe17

Alexandria ALEX

Alex-ID: agm005765543 · 空间群: R3m (#160)

基础信息

化学式
LiErBe17
Alex-ID
agm005765543
元素数
3
位点数
19
空间群
R3m (#160)
晶系
trigonal
体积
182.96
ų
晶胞参数 a
5.7168
Å
晶胞参数 b
5.7168
Å
晶胞参数 c
5.7168
Å
α 角
82.98
°
β 角
82.98
°
γ 角
82.98
°

组成

元素组成(原子分数)
组成信息
化学式
LiErBe17
Li
1.00 · 5.3%
Er
1.00 · 5.3%
Be
17.00 · 89.5%

能量与稳定性

凸包上方能量
0.1029
eV/atom
形成能
-0.0429
eV/atom
校正后总能量
-70.6369
eV
原始总能量
-70.6369
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1084
eV
费米能级态密度
2.0943
总磁矩
0.0000
μB

其他信息

原型 ID

ABC17_0_spg160

分解产物

Li ErBe13 Be

计算时间

2023-07-11 16:24:49.368900

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: agm005765543).

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 agm005765543
data_agm005765543
_cell_length_a     5.71683
_cell_length_b     5.71683
_cell_length_c     5.71683
_cell_angle_alpha  82.98422
_cell_angle_beta   82.98422
_cell_angle_gamma  82.98421
_cell_volume       182.95688
_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
  Li1 Li 0.34017 0.34017 0.34017 1.00000
  Er1 Er 0.65742 0.65742 0.65742 1.00000
  Be1 Be 0.28574 0.00346 0.71121 1.00000
  Be2 Be 0.71121 0.28574 0.00346 1.00000
  Be3 Be 0.00346 0.71121 0.28574 1.00000
  Be4 Be 0.28574 0.71121 0.00346 1.00000
  Be5 Be 0.00346 0.28574 0.71121 1.00000
  Be6 Be 0.71121 0.00346 0.28574 1.00000
  Be7 Be 0.33884 0.85551 0.33884 1.00000
  Be8 Be 0.33884 0.33884 0.85551 1.00000
  Be9 Be 0.85551 0.33884 0.33884 1.00000
  Be10 Be 0.65962 0.15902 0.65962 1.00000
  Be11 Be 0.65962 0.65962 0.15902 1.00000
  Be12 Be 0.15902 0.65962 0.65962 1.00000
  Be13 Be 0.99197 0.50559 0.99197 1.00000
  Be14 Be 0.99197 0.99197 0.50559 1.00000
  Be15 Be 0.50559 0.99197 0.99197 1.00000
  Be16 Be 0.90351 0.90351 0.90351 1.00000
  Be17 Be 0.09709 0.09709 0.09709 1.00000
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