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Ho2TmN3

Alexandria ALEX

Alex-ID: agm032552925 · 空间群: C2/m (#12)

基础信息

化学式
Ho2TmN3
Alex-ID
agm032552925
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
171.92
ų
晶胞参数 a
7.6789
Å
晶胞参数 b
7.6789
Å
晶胞参数 c
6.8705
Å
α 角
77.07
°
β 角
102.93
°
γ 角
154.15
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2TmN3
Ho
4.00 · 33.3%
Tm
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0025
eV/atom
形成能
-1.9568
eV/atom
校正后总能量
-98.4538
eV
原始总能量
-98.4538
eV

电子结构

间接带隙
0.1005
eV
直接带隙
0.4070
eV
费米能级态密度
0.5680
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_367_spg8

分解产物

HoTm4N5 Ho4TmN5

计算时间

2025-02-02 11:51:06

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: agm032552925).

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 agm032552925
data_agm032552925
_cell_length_a     7.67890
_cell_length_b     7.67890
_cell_length_c     6.87055
_cell_angle_alpha  77.07378
_cell_angle_beta   102.92622
_cell_angle_gamma  154.15094
_cell_volume       171.92004
_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 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Ho3 Ho 0.16699 0.83301 0.33293 1.00000
  Ho4 Ho 0.83301 0.16699 0.66707 1.00000
  Tm1 Tm 0.16698 0.83302 0.83388 1.00000
  Tm2 Tm 0.83302 0.16698 0.16612 1.00000
  N1 N 0.66694 0.33306 0.58567 1.00000
  N2 N 0.33249 0.66751 0.91806 1.00000
  N3 N 0.33306 0.66694 0.41433 1.00000
  N4 N 0.99927 0.00073 0.24940 1.00000
  N5 N 0.00073 0.99927 0.75060 1.00000
  N6 N 0.66751 0.33249 0.08194 1.00000
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