导航

HEAS Data Platform · 材料科学计算数据库

Tm2(H3N)3

Alexandria ALEX

Alex-ID: agm006205346 · 空间群: P1 (#1)

基础信息

化学式
Tm2(H3N)3
Alex-ID
agm006205346
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
177.05
ų
晶胞参数 a
19.1299
Å
晶胞参数 b
11.0533
Å
晶胞参数 c
3.3200
Å
α 角
66.80
°
β 角
47.80
°
γ 角
26.22
°

组成

元素组成(原子分数)
组成信息
化学式
Tm2(H3N)3
Tm
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
0.1490
eV/atom
形成能
-0.6525
eV/atom
校正后总能量
-71.0931
eV
原始总能量
-71.0931
eV

电子结构

间接带隙
2.4876
eV
直接带隙
2.4876
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_1108_spg1

分解产物

TmH3 H3N TmN

计算时间

2024-02-02 08:04:01

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: agm006205346).

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 agm006205346
data_agm006205346
_cell_length_a     19.12991
_cell_length_b     11.05333
_cell_length_c     3.31995
_cell_angle_alpha  66.79842
_cell_angle_beta   47.79703
_cell_angle_gamma  26.22346
_cell_volume       177.04720
_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 0.31199 0.66972 0.80502 1.00000
  Tm2 Tm 0.72777 0.34669 0.17670 1.00000
  N1 N 0.43331 0.72384 0.29099 1.00000
  N2 N 0.03719 0.98522 0.94330 1.00000
  N3 N 0.67957 0.17273 0.52648 1.00000
  H1 H 0.69209 0.64736 0.84908 1.00000
  H2 H 0.80875 0.01099 0.00461 1.00000
  H3 H 0.40432 0.27360 0.98661 1.00000
  H4 H 0.28358 0.96285 0.70133 1.00000
  H5 H 0.57971 0.77926 0.24868 1.00000
  H6 H 0.30249 0.42818 0.32523 1.00000
  H7 H 0.04610 0.40776 0.64131 1.00000
  H8 H 0.93585 0.59466 0.87697 1.00000
  H9 H 0.75728 0.99715 0.62368 1.00000
获取直接链接