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NdHo5TlIn2

Alexandria ALEX

Alex-ID: agm005176918 · 空间群: I4/mcm (#140)

基础信息

化学式
NdHo5TlIn2
Alex-ID
agm005176918
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
518.90
ų
晶胞参数 a
8.5554
Å
晶胞参数 b
8.5554
Å
晶胞参数 c
9.3197
Å
α 角
117.32
°
β 角
117.32
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NdHo5TlIn2
Nd
2.00 · 11.1%
Ho
10.00 · 55.6%
Tl
2.00 · 11.1%
In
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.2794
eV/atom
形成能
-0.0422
eV/atom
校正后总能量
-71.9010
eV
原始总能量
-71.9010
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
16.8414
总磁矩
-0.0004
μB

其他信息

原型 ID

ABC2D5_41_spg140

分解产物

Nd2Ho3Tl4 Ho2In Nd5Tl3 Ho

计算时间

2023-01-07 22:12:16.431112

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: agm005176918).

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 agm005176918
data_agm005176918
_cell_length_a     8.55538
_cell_length_b     8.55538
_cell_length_c     9.31970
_cell_angle_alpha  117.32222
_cell_angle_beta   117.32222
_cell_angle_gamma  90.00000
_cell_volume       518.90489
_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 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.75000 0.25000 0.50000 1.00000
  Ho1 Ho 0.92580 0.42580 0.26657 1.00000
  Ho2 Ho 0.65923 0.15923 0.73343 1.00000
  Ho3 Ho 0.07420 0.57420 0.73343 1.00000
  Ho4 Ho 0.15923 0.07420 0.73343 1.00000
  Ho5 Ho 0.57420 0.65923 0.73343 1.00000
  Ho6 Ho 0.84077 0.92580 0.26657 1.00000
  Ho7 Ho 0.42580 0.34077 0.26657 1.00000
  Ho8 Ho 0.34077 0.84077 0.26657 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.25000 0.25000 0.50000 1.00000
  Tl2 Tl 0.75000 0.75000 0.50000 1.00000
  In1 In 0.11085 0.38915 0.00000 1.00000
  In2 In 0.61085 0.11085 1.00000 1.00000
  In3 In 0.38915 0.88915 0.00000 1.00000
  In4 In 0.88915 0.61085 0.00000 1.00000
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