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Sc2Nb3C4

Alexandria ALEX

Alex-ID: agm005689463 · 空间群: C2/m (#12)

基础信息

化学式
Sc2Nb3C4
Alex-ID
agm005689463
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
117.80
ų
晶胞参数 a
3.1941
Å
晶胞参数 b
5.5448
Å
晶胞参数 c
7.2747
Å
α 角
75.22
°
β 角
77.32
°
γ 角
73.26
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2Nb3C4
Sc
2.00 · 22.2%
Nb
3.00 · 33.3%
C
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0009
eV/atom
形成能
-0.6035
eV/atom
校正后总能量
-85.1997
eV
原始总能量
-85.1997
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.8490
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_761_spg12

分解产物

Sc2Nb2C3 Sc(NbC)4 ScNb2C3

计算时间

2023-06-26 19:37:11.207885

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: agm005689463).

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 agm005689463
data_agm005689463
_cell_length_a     3.19410
_cell_length_b     5.54484
_cell_length_c     7.27465
_cell_angle_alpha  75.21678
_cell_angle_beta   77.31821
_cell_angle_gamma  73.26031
_cell_volume       117.80250
_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 0.60438 0.18423 0.60701 1.00000
  Sc2 Sc 0.39562 0.81577 0.39299 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.21020 0.39627 0.18333 1.00000
  Nb3 Nb 0.78980 0.60373 0.81667 1.00000
  C1 C 0.79748 0.10988 0.29516 1.00000
  C2 C 0.20252 0.89012 0.70484 1.00000
  C3 C 0.39619 0.30382 0.90380 1.00000
  C4 C 0.60381 0.69618 0.09620 1.00000
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