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Zr8ScC4

Alexandria ALEX

Alex-ID: agm097654898 · 空间群: Pm (#6)

基础信息

化学式
Zr8ScC4
Alex-ID
agm097654898
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
230.85
ų
晶胞参数 a
3.3186
Å
晶胞参数 b
8.9955
Å
晶胞参数 c
8.0295
Å
α 角
105.62
°
β 角
90.00
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Zr8ScC4
Zr
8.00 · 61.5%
Sc
1.00 · 7.7%
C
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1323
eV/atom
形成能
-0.4406
eV/atom
校正后总能量
-117.3401
eV
原始总能量
-117.3401
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
14.3436
总磁矩
0.0160
μB

其他信息

原型 ID

AB4C8_1382_spg1

分解产物

Zr2C Sc

计算时间

2025-06-07 10:01:14

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: agm097654898).

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 agm097654898
data_agm097654898
_cell_length_a     3.31864
_cell_length_b     8.99551
_cell_length_c     8.02950
_cell_angle_alpha  105.61886
_cell_angle_beta   89.99808
_cell_angle_gamma  90.01369
_cell_volume       230.85229
_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
  Zr1 Zr 0.80782 0.13757 0.71256 1.00000
  Zr2 Zr 0.80816 0.66547 0.00584 1.00000
  Zr3 Zr 0.80743 0.60137 0.38648 1.00000
  Zr4 Zr 0.80715 0.25309 0.36913 1.00000
  Zr5 Zr 0.30764 0.83126 0.72340 1.00000
  Zr6 Zr 0.30789 0.45308 0.68817 1.00000
  Zr7 Zr 0.30779 0.34479 0.04595 1.00000
  Zr8 Zr 0.30774 0.90551 0.35953 1.00000
  Sc1 Sc 0.80775 0.02139 0.04346 1.00000
  C1 C 0.30781 0.08644 0.88073 1.00000
  C2 C 0.80789 0.40453 0.86967 1.00000
  C3 C 0.30726 0.42416 0.37382 1.00000
  C4 C 0.80767 0.87135 0.54125 1.00000
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