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Tm(Ni2Rh)4

Alexandria ALEX

Alex-ID: agm097520892 · 空间群: Pm (#6)

基础信息

化学式
Tm(Ni2Rh)4
Alex-ID
agm097520892
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
177.63
ų
晶胞参数 a
7.0471
Å
晶胞参数 b
4.1700
Å
晶胞参数 c
6.9634
Å
α 角
90.00
°
β 角
119.77
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tm(Ni2Rh)4
Tm
1.00 · 7.7%
Ni
8.00 · 61.5%
Rh
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1586
eV/atom
形成能
-0.0249
eV/atom
校正后总能量
-80.4716
eV
原始总能量
-80.4716
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
20.8146
总磁矩
7.8321
μB

其他信息

原型 ID

AB4C8_1058_spg5

分解产物

TmRh3 TmRh7 Ni

计算时间

2025-06-17 12:02:18

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: agm097520892).

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 agm097520892
data_agm097520892
_cell_length_a     7.04715
_cell_length_b     4.16995
_cell_length_c     6.96336
_cell_angle_alpha  90.00000
_cell_angle_beta   119.76616
_cell_angle_gamma  90.00000
_cell_volume       177.62840
_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
  Tm1 Tm 0.06533 0.50000 0.13763 1.00000
  Ni1 Ni 0.66809 0.00000 0.04064 1.00000
  Ni2 Ni 0.50509 0.00000 0.27595 1.00000
  Ni3 Ni 0.21007 0.50000 0.57766 1.00000
  Ni4 Ni 0.95121 0.50000 0.69461 1.00000
  Ni5 Ni 0.38406 0.00000 0.61474 1.00000
  Ni6 Ni 0.76541 0.50000 0.28011 1.00000
  Ni7 Ni 0.62681 0.50000 0.84787 1.00000
  Ni8 Ni 0.18883 0.00000 0.86783 1.00000
  Rh1 Rh 0.78063 0.00000 0.73979 1.00000
  Rh2 Rh 0.38316 0.50000 0.00628 1.00000
  Rh3 Rh 0.51254 0.50000 0.46056 1.00000
  Rh4 Rh 0.95877 0.00000 0.45631 1.00000
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