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Tb2(H3N)3

Alexandria ALEX

Alex-ID: agm006205489 · 空间群: P1 (#1)

基础信息

化学式
Tb2(H3N)3
Alex-ID
agm006205489
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
171.37
ų
晶胞参数 a
24.7933
Å
晶胞参数 b
9.0625
Å
晶胞参数 c
3.3317
Å
α 角
66.71
°
β 角
87.92
°
γ 角
150.99
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2(H3N)3
Tb
2.00 · 14.3%
N
3.00 · 21.4%
H
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.1361
eV/atom
形成能
-0.6397
eV/atom
校正后总能量
-71.2353
eV
原始总能量
-71.2353
eV

电子结构

间接带隙
2.0929
eV
直接带隙
2.2562
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_1029_spg1

分解产物

TbH3 H3N TbN

计算时间

2024-02-02 06:31:38

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: agm006205489).

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 agm006205489
data_agm006205489
_cell_length_a     24.79333
_cell_length_b     9.06250
_cell_length_c     3.33169
_cell_angle_alpha  66.70502
_cell_angle_beta   87.91836
_cell_angle_gamma  150.98659
_cell_volume       171.36610
_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 0.32412 0.78636 0.65628 1.00000
  Tb2 Tb 0.84051 0.55770 0.11076 1.00000
  N1 N 0.41731 0.85949 0.04644 1.00000
  N2 N 0.09190 0.20047 0.84989 1.00000
  N3 N 0.79520 0.62847 0.54768 1.00000
  H1 H 0.65846 0.30391 0.94039 1.00000
  H2 H 0.92069 0.07060 0.03817 1.00000
  H3 H 0.56782 0.24239 0.57351 1.00000
  H4 H 0.93461 0.37370 0.18105 1.00000
  H5 H 0.61281 0.77989 0.51206 1.00000
  H6 H 0.27273 0.03886 0.67247 1.00000
  H7 H 0.31529 0.46927 0.52529 1.00000
  H8 H 0.94554 0.47913 0.93384 1.00000
  H9 H 0.30302 0.20974 0.41218 1.00000
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