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Nd2Ho2Tm5

Alexandria ALEX

Alex-ID: agm009137484 · 空间群: C2/m (#12)

基础信息

化学式
Nd2Ho2Tm5
Alex-ID
agm009137484
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
283.03
ų
晶胞参数 a
9.4373
Å
晶胞参数 b
9.4373
Å
晶胞参数 c
8.7940
Å
α 角
76.44
°
β 角
76.44
°
γ 角
21.85
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2Ho2Tm5
Nd
2.00 · 22.2%
Ho
2.00 · 22.2%
Tm
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0168
eV/atom
形成能
0.0097
eV/atom
校正后总能量
-40.9719
eV
原始总能量
-40.9719
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
11.5634
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_220_spg12

分解产物

NdHo2 HoTm5 Nd

计算时间

2024-04-22 18:44:46.470726

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: agm009137484).

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 agm009137484
data_agm009137484
_cell_length_a     9.43725
_cell_length_b     9.43725
_cell_length_c     8.79404
_cell_angle_alpha  76.44477
_cell_angle_beta   76.44477
_cell_angle_gamma  21.84731
_cell_volume       283.03446
_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 0.07572 0.07572 0.33361 1.00000
  Nd2 Nd 0.92428 0.92428 0.66639 1.00000
  Ho1 Ho 0.66806 0.66806 0.99347 1.00000
  Ho2 Ho 0.33194 0.33194 0.00653 1.00000
  Tm1 Tm 0.59417 0.59417 0.66972 1.00000
  Tm2 Tm 0.40583 0.40583 0.33028 1.00000
  Tm3 Tm 0.74135 0.74135 0.33553 1.00000
  Tm4 Tm 0.25865 0.25865 0.66447 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
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