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Sc2H5N2

Alexandria ALEX

Alex-ID: agm007132813 · 空间群: P1 (#1)

基础信息

化学式
Sc2H5N2
Alex-ID
agm007132813
元素数
3
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
168.77
ų
晶胞参数 a
3.4185
Å
晶胞参数 b
6.5356
Å
晶胞参数 c
7.7394
Å
α 角
87.21
°
β 角
77.75
°
γ 角
89.54
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2H5N2
Sc
4.00 · 22.2%
H
10.00 · 55.6%
N
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.2742
eV/atom
形成能
-0.7188
eV/atom
校正后总能量
-102.4723
eV
原始总能量
-102.4723
eV

电子结构

间接带隙
0.1143
eV
直接带隙
0.3975
eV
费米能级态密度
3.1702
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1508_spg1

分解产物

ScH3 H9N ScN

计算时间

2024-01-27 20:07:08.301996

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: agm007132813).

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 agm007132813
data_agm007132813
_cell_length_a     3.41849
_cell_length_b     6.53556
_cell_length_c     7.73936
_cell_angle_alpha  87.21318
_cell_angle_beta   77.75195
_cell_angle_gamma  89.53586
_cell_volume       168.77469
_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
  Sc1 Sc 0.32555 0.48937 0.31515 1.00000
  Sc2 Sc 0.62746 0.52876 0.72993 1.00000
  Sc3 Sc 0.83263 0.92214 0.29374 1.00000
  Sc4 Sc 0.13513 0.02506 0.71295 1.00000
  H1 H 0.64656 0.93122 0.99499 1.00000
  H2 H 0.12963 0.55900 0.02074 1.00000
  H3 H 0.79903 0.16003 0.01641 1.00000
  H4 H 0.28600 0.32517 0.01890 1.00000
  H5 H 0.37034 0.77889 0.21267 1.00000
  H6 H 0.71484 0.22946 0.53758 1.00000
  H7 H 0.82336 0.26089 0.30332 1.00000
  H8 H 0.12105 0.69836 0.73794 1.00000
  H9 H 0.26356 0.00469 0.43207 1.00000
  H10 H 0.72190 0.75451 0.53560 1.00000
  N1 N 0.90101 0.01135 0.00473 1.00000
  N2 N 0.38476 0.47325 0.02244 1.00000
  N3 N 0.76867 0.62739 0.43461 1.00000
  N4 N 0.64854 0.22047 0.67622 1.00000
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