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Tb7NdHo4

Alexandria ALEX

Alex-ID: agm003669995 · 空间群: C2/m (#12)

基础信息

化学式
Tb7NdHo4
Alex-ID
agm003669995
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
395.26
ų
晶胞参数 a
5.8909
Å
晶胞参数 b
11.5333
Å
晶胞参数 c
6.6996
Å
α 角
83.12
°
β 角
63.92
°
γ 角
75.20
°

组成

元素组成(原子分数)
组成信息
化学式
Tb7NdHo4
Tb
7.00 · 58.3%
Nd
1.00 · 8.3%
Ho
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2775
eV/atom
形成能
0.2718
eV/atom
校正后总能量
-52.2511
eV
原始总能量
-52.2511
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
19.5599
总磁矩
0.0004
μB

其他信息

原型 ID

AB4C7_85_spg12

分解产物

TbNdHo4 Tb2Ho Tb2Nd3Ho

计算时间

2022-04-20 12:10:25.483983

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: agm003669995).

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 agm003669995
data_agm003669995
_cell_length_a     5.89090
_cell_length_b     11.53327
_cell_length_c     6.69960
_cell_angle_alpha  83.12145
_cell_angle_beta   63.91872
_cell_angle_gamma  75.20347
_cell_volume       395.25701
_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
  Tb1 Tb 0.78947 0.92173 0.49934 1.00000
  Tb2 Tb 0.21053 0.07827 0.50066 1.00000
  Tb3 Tb 0.05910 0.67074 0.21106 1.00000
  Tb4 Tb 0.94090 0.32926 0.78894 1.00000
  Tb5 Tb 0.36699 0.50321 0.76282 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Tb7 Tb 0.63301 0.49679 0.23718 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.63334 0.22509 0.50823 1.00000
  Ho2 Ho 0.36666 0.77491 0.49177 1.00000
  Ho3 Ho 0.74982 0.68351 0.81686 1.00000
  Ho4 Ho 0.25018 0.31649 0.18314 1.00000
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