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Ac5Er6

Alexandria ALEX

Alex-ID: agm008380452 · 空间群: P-1 (#2)

基础信息

化学式
Ac5Er6
Alex-ID
agm008380452
元素数
2
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
403.07
ų
晶胞参数 a
6.4227
Å
晶胞参数 b
8.3624
Å
晶胞参数 c
8.3870
Å
α 角
107.54
°
β 角
105.24
°
γ 角
97.74
°

组成

元素组成(原子分数)
组成信息
化学式
Ac5Er6
Ac
5.00 · 45.5%
Er
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0765
eV/atom
形成能
0.0765
eV/atom
校正后总能量
-47.0775
eV
原始总能量
-47.0775
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
17.3326
总磁矩
0.0024
μB

其他信息

原型 ID

A5B6_66_spg12

分解产物

Er Ac

计算时间

2024-06-24 11:58:02.917413

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: agm008380452).

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 agm008380452
data_agm008380452
_cell_length_a     6.42271
_cell_length_b     8.36240
_cell_length_c     8.38698
_cell_angle_alpha  107.53748
_cell_angle_beta   105.23645
_cell_angle_gamma  97.73743
_cell_volume       403.07445
_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
  Ac1 Ac 0.64121 0.22409 0.54472 1.00000
  Ac2 Ac 0.00000 0.50000 0.00000 1.00000
  Ac3 Ac 0.55151 0.40237 0.18383 1.00000
  Ac4 Ac 0.35879 0.77591 0.45528 1.00000
  Ac5 Ac 0.44849 0.59763 0.81617 1.00000
  Er1 Er 0.09230 0.30385 0.36067 1.00000
  Er2 Er 0.18065 0.12564 0.72832 1.00000
  Er3 Er 0.81935 0.87436 0.27168 1.00000
  Er4 Er 0.90770 0.69615 0.63933 1.00000
  Er5 Er 0.26483 0.95486 0.08393 1.00000
  Er6 Er 0.73517 0.04514 0.91607 1.00000
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