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AcHo5Er

Alexandria ALEX

Alex-ID: agm005758392 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
AcHo5Er
Alex-ID
agm005758392
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
466.47
ų
晶胞参数 a
6.7871
Å
晶胞参数 b
6.7871
Å
晶胞参数 c
13.9535
Å
α 角
61.93
°
β 角
61.93
°
γ 角
59.78
°

组成

元素组成（原子分数）
组成信息
化学式
AcHo5Er
Ac
2.00 · 14.3%
Ho
10.00 · 71.4%
Er
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.2023
eV/atom
形成能
0.2002
eV/atom
校正后总能量
-60.3255
eV
原始总能量
-60.3255
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
18.8829
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_370_spg15

分解产物

Ho7Er2 Ac Ho

计算时间

2023-07-14 06:34:13.600681

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: agm005758392).

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 agm005758392
data_agm005758392
_cell_length_a     6.78706
_cell_length_b     6.78706
_cell_length_c     13.95351
_cell_angle_alpha  61.92635
_cell_angle_beta   61.92635
_cell_angle_gamma  59.78267
_cell_volume       466.47112
_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 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.17549 0.39260 0.73987 1.00000
  Ho2 Ho 0.65411 0.70099 0.50368 1.00000
  Ho3 Ho 0.39260 0.17549 0.23987 1.00000
  Ho4 Ho 0.16823 0.83177 0.75000 1.00000
  Ho5 Ho 0.29901 0.34589 0.99632 1.00000
  Ho6 Ho 0.70099 0.65411 0.00368 1.00000
  Ho7 Ho 0.83177 0.16823 0.25000 1.00000
  Ho8 Ho 0.60740 0.82451 0.76013 1.00000
  Ho9 Ho 0.34589 0.29901 0.49632 1.00000
  Ho10 Ho 0.82451 0.60740 0.26013 1.00000
  Er1 Er 0.71485 0.28515 0.75000 1.00000
  Er2 Er 0.28515 0.71485 0.25000 1.00000
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