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AcNdHoEr2

Alexandria ALEX

Alex-ID: agm005000320 · 空间群: Cmcm (#63)

基础信息

化学式
AcNdHoEr2
Alex-ID
agm005000320
元素数
4
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
366.65
ų
晶胞参数 a
6.4567
Å
晶胞参数 b
6.4541
Å
晶胞参数 c
9.3715
Å
α 角
110.14
°
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
AcNdHoEr2
Ac
2.00 · 20.0%
Nd
2.00 · 20.0%
Ho
2.00 · 20.0%
Er
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.4009
eV/atom
形成能
0.3885
eV/atom
校正后总能量
-41.2854
eV
原始总能量
-41.2854
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
17.1005
总磁矩
0.0008
μB

其他信息

原型 ID

ABCD2_1542_spg63

分解产物

Nd3(HoEr2)2 Nd3(Ho2Er)2 Ac3NdEr2 HoEr5

计算时间

2022-07-04 16:27:03.963042

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: agm005000320).

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 agm005000320
data_agm005000320
_cell_length_a     6.45674
_cell_length_b     6.45411
_cell_length_c     9.37148
_cell_angle_alpha  110.14204
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       366.64892
_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 0.25000 0.65877 0.31754 1.00000
  Ac2 Ac 0.75000 0.34123 0.68246 1.00000
  Nd1 Nd 0.25000 0.84769 0.69538 1.00000
  Nd2 Nd 0.75000 0.15231 0.30462 1.00000
  Ho1 Ho 0.75000 0.74787 0.49574 1.00000
  Ho2 Ho 0.25000 0.25213 0.50426 1.00000
  Er1 Er 0.50000 0.24861 0.00000 1.00000
  Er2 Er 0.00000 0.75139 1.00000 1.00000
  Er3 Er 0.50000 0.75139 1.00000 1.00000
  Er4 Er 0.00000 0.24861 0.00000 1.00000
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