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ScNb2RhN4

Alexandria ALEX

Alex-ID: agm018914929 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
ScNb2RhN4
Alex-ID
agm018914929
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
182.19
ų
晶胞参数 a
6.5317
Å
晶胞参数 b
6.5317
Å
晶胞参数 c
6.5317
Å
α 角
122.97
°
β 角
125.77
°
γ 角
82.60
°

组成

元素组成（原子分数）
组成信息
化学式
ScNb2RhN4
Sc
2.00 · 12.5%
Nb
4.00 · 25.0%
Rh
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.3042
eV/atom
形成能
-0.9171
eV/atom
校正后总能量
-145.9380
eV
原始总能量
-145.9380
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0362
eV
费米能级态密度
9.1940
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

Sc7NbN8 Nb5N6 Rh RhN2

计算时间

2024-10-22 13:04:20.301871

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: agm018914929).

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 agm018914929
data_agm018914929
_cell_length_a     6.53166
_cell_length_b     6.53166
_cell_length_c     6.53166
_cell_angle_alpha  122.96755
_cell_angle_beta   125.77366
_cell_angle_gamma  82.60271
_cell_volume       182.19260
_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 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.50000 0.00000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  Nb4 Nb 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  N1 N 0.26235 0.25808 0.00428 1.00000
  N2 N 0.75380 0.25808 0.49572 1.00000
  N3 N 0.24620 0.74192 0.50428 1.00000
  N4 N 0.73765 0.74192 0.99572 1.00000
  N5 N 0.21586 0.21590 0.50003 1.00000
  N6 N 0.21586 0.71583 0.99997 1.00000
  N7 N 0.78414 0.28417 0.00003 1.00000
  N8 N 0.78414 0.78410 0.49997 1.00000
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