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Nd4Ho3Th2

Alexandria ALEX

Alex-ID: agm005652665 · 空间群: C2/c (#15)

基础信息

化学式
Nd4Ho3Th2
Alex-ID
agm005652665
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
596.15
ų
晶胞参数 a
6.2020
Å
晶胞参数 b
10.0966
Å
晶胞参数 c
10.0966
Å
α 角
72.11
°
β 角
83.73
°
γ 角
83.73
°

组成

元素组成(原子分数)
组成信息
化学式
Nd4Ho3Th2
Nd
8.00 · 44.4%
Ho
6.00 · 33.3%
Th
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1301
eV/atom
形成能
0.1214
eV/atom
校正后总能量
-93.1537
eV
原始总能量
-93.1537
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
28.9318
总磁矩
0.0001
μB

其他信息

原型 ID

A2B3C4_573_spg15

分解产物

Ho2Th HoTh Nd

计算时间

2023-06-27 12:48:48.901361

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: agm005652665).

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 agm005652665
data_agm005652665
_cell_length_a     6.20200
_cell_length_b     10.09661
_cell_length_c     10.09661
_cell_angle_alpha  72.11090
_cell_angle_beta   83.72727
_cell_angle_gamma  83.72729
_cell_volume       596.15421
_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
  Nd1 Nd 0.51674 0.08650 0.81187 1.00000
  Nd2 Nd 0.98326 0.18813 0.91350 1.00000
  Nd3 Nd 0.48326 0.91350 0.18813 1.00000
  Nd4 Nd 0.01674 0.81187 0.08650 1.00000
  Nd5 Nd 0.65255 0.84763 0.58440 1.00000
  Nd6 Nd 0.84745 0.41560 0.15237 1.00000
  Nd7 Nd 0.34745 0.15237 0.41560 1.00000
  Nd8 Nd 0.15255 0.58440 0.84763 1.00000
  Ho1 Ho 0.08102 0.94243 0.71812 1.00000
  Ho2 Ho 0.41898 0.28188 0.05757 1.00000
  Ho3 Ho 0.91898 0.05757 0.28188 1.00000
  Ho4 Ho 0.58102 0.71812 0.94243 1.00000
  Ho5 Ho 0.25000 0.39240 0.60760 1.00000
  Ho6 Ho 0.75000 0.60760 0.39240 1.00000
  Th1 Th 0.18950 0.74624 0.47080 1.00000
  Th2 Th 0.31050 0.52920 0.25376 1.00000
  Th3 Th 0.81050 0.25376 0.52920 1.00000
  Th4 Th 0.68950 0.47080 0.74624 1.00000
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