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Ho2Tm3Np2

Alexandria ALEX

Alex-ID: agm010022445 · 空间群: C2/m (#12)

基础信息

化学式
Ho2Tm3Np2
Alex-ID
agm010022445
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
196.90
ų
晶胞参数 a
10.9936
Å
晶胞参数 b
10.9936
Å
晶胞参数 c
9.2691
Å
α 角
34.25
°
β 角
34.25
°
γ 角
18.78
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2Tm3Np2
Ho
2.00 · 28.6%
Tm
3.00 · 42.9%
Np
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1770
eV/atom
形成能
0.1716
eV/atom
校正后总能量
-47.2516
eV
原始总能量
-47.2516
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0071
eV
费米能级态密度
13.2154
总磁矩
3.1122
μB

其他信息

原型 ID

A2B2C3_194_spg12

分解产物

Ho7Tm2 HoTm2 Np

计算时间

2024-03-06 07:58:17.500348

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: agm010022445).

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 agm010022445
data_agm010022445
_cell_length_a     10.99362
_cell_length_b     10.99362
_cell_length_c     9.26908
_cell_angle_alpha  34.24566
_cell_angle_beta   34.24566
_cell_angle_gamma  18.78306
_cell_volume       196.90326
_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
  Ho1 Ho 0.72764 0.72764 0.70883 1.00000
  Ho2 Ho 0.27236 0.27236 0.29117 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.54349 0.54349 0.59874 1.00000
  Tm3 Tm 0.45651 0.45651 0.40126 1.00000
  Np1 Np 0.81159 0.81159 0.91374 1.00000
  Np2 Np 0.18841 0.18841 0.08626 1.00000
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