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Tb2H2N5

Alexandria ALEX

Alex-ID: agm007144696 · 空间群: P1 (#1)

基础信息

化学式
Tb2H2N5
Alex-ID
agm007144696
元素数
3
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
217.75
ų
晶胞参数 a
4.6880
Å
晶胞参数 b
5.0227
Å
晶胞参数 c
9.3999
Å
α 角
81.83
°
β 角
96.34
°
γ 角
91.16
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2H2N5
Tb
4.00 · 22.2%
H
4.00 · 22.2%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2014
eV/atom
形成能
-0.7908
eV/atom
校正后总能量
-125.2474
eV
原始总能量
-125.2474
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1607
eV
费米能级态密度
4.4308
总磁矩
0.1960
μB

其他信息

原型 ID

A2B2C5_1502_spg1

分解产物

TbN6 H3N TbN

计算时间

2024-01-27 13:45:19.996711

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: agm007144696).

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 agm007144696
data_agm007144696
_cell_length_a     4.68797
_cell_length_b     5.02269
_cell_length_c     9.39989
_cell_angle_alpha  81.83455
_cell_angle_beta   96.33988
_cell_angle_gamma  91.15827
_cell_volume       217.74617
_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 0.78178 0.03513 0.37175 1.00000
  Tb2 Tb 0.35002 0.92849 0.67636 1.00000
  Tb3 Tb 0.25054 0.58268 0.21696 1.00000
  Tb4 Tb 0.89552 0.41416 0.76901 1.00000
  H1 H 0.02246 0.84835 0.94774 1.00000
  H2 H 0.32885 0.36651 0.96923 1.00000
  H3 H 0.37746 0.44520 0.60068 1.00000
  H4 H 0.79683 0.52531 0.42149 1.00000
  N1 N 0.71540 0.11914 0.98829 1.00000
  N2 N 0.72439 0.07109 0.11007 1.00000
  N3 N 0.15504 0.46646 0.99342 1.00000
  N4 N 0.21366 0.75368 0.94332 1.00000
  N5 N 0.26232 0.06396 0.28505 1.00000
  N6 N 0.83923 0.81200 0.61703 1.00000
  N7 N 0.77066 0.55066 0.30876 1.00000
  N8 N 0.37510 0.42432 0.71240 1.00000
  N9 N 0.29468 0.02517 0.42858 1.00000
  N10 N 0.84605 0.06767 0.63984 1.00000
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