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AcLaYHo2

Alexandria ALEX

Alex-ID: agm005010376 · 空间群: P2_1/m (#11)

基础信息

化学式
AcLaYHo2
Alex-ID
agm005010376
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
352.19
ų
晶胞参数 a
5.8937
Å
晶胞参数 b
6.4063
Å
晶胞参数 c
9.8730
Å
α 角
70.87
°
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
AcLaYHo2
Ac
2.00 · 20.0%
La
2.00 · 20.0%
Y
2.00 · 20.0%
Ho
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0513
eV/atom
形成能
0.0444
eV/atom
校正后总能量
-48.8677
eV
原始总能量
-48.8677
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0242
eV
费米能级态密度
16.7315
总磁矩
-0.0005
μB

其他信息

原型 ID

ABCD2_1555_spg11

分解产物

LaHo2 Ac LaY2 YHo8

计算时间

2022-08-05 20:43:11.310635

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: agm005010376).

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 agm005010376
data_agm005010376
_cell_length_a     5.89373
_cell_length_b     6.40631
_cell_length_c     9.87296
_cell_angle_alpha  70.87263
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.19448
_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 0.75000 0.56978 0.19849 1.00000
  Ac2 Ac 0.25000 0.43022 0.80151 1.00000
  La1 La 0.75000 0.35856 0.59798 1.00000
  La2 La 0.25000 0.64144 0.40202 1.00000
  Y1 Y 0.25000 0.83368 0.99640 1.00000
  Y2 Y 0.75000 0.16632 0.00360 1.00000
  Ho1 Ho 0.75000 0.77508 0.79599 1.00000
  Ho2 Ho 0.25000 0.22492 0.20401 1.00000
  Ho3 Ho 0.25000 0.03335 0.59675 1.00000
  Ho4 Ho 0.75000 0.96665 0.40325 1.00000
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