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NaHo2In3

Alexandria ALEX

Alex-ID: agm020980002 · 空间群: Cmmm (#65)

基础信息

化学式
NaHo2In3
Alex-ID
agm020980002
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
312.81
ų
晶胞参数 a
8.5154
Å
晶胞参数 b
8.5154
Å
晶胞参数 c
7.2257
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.34
°

组成

元素组成(原子分数)
组成信息
化学式
NaHo2In3
Na
2.00 · 16.7%
Ho
4.00 · 33.3%
In
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0418
eV/atom
形成能
-0.3141
eV/atom
校正后总能量
-41.3387
eV
原始总能量
-41.3387
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0062
eV
费米能级态密度
7.3830
总磁矩
0.0009
μB

其他信息

原型 ID

AB2C3_1840_spg65

分解产物

Ho3In5 HoIn Na

计算时间

2025-04-14 04:04:57

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: agm020980002).

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 agm020980002
data_agm020980002
_cell_length_a     8.51536
_cell_length_b     8.51536
_cell_length_c     7.22570
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.34217
_cell_volume       312.81380
_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
  Na1 Na 0.33438 0.66562 0.00000 1.00000
  Na2 Na 0.66562 0.33438 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.33011 0.66989 0.50000 1.00000
  Ho4 Ho 0.66989 0.33011 0.50000 1.00000
  In1 In 0.83179 0.16821 0.75645 1.00000
  In2 In 0.50000 0.50000 0.25105 1.00000
  In3 In 0.16821 0.83179 0.24355 1.00000
  In4 In 0.83179 0.16821 0.24355 1.00000
  In5 In 0.16821 0.83179 0.75645 1.00000
  In6 In 0.50000 0.50000 0.74895 1.00000
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