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Zr2Cr3Si4

Alexandria ALEX

Alex-ID: agm005679824 · 空间群: P2_1/c (#14)

基础信息

化学式
Zr2Cr3Si4
Alex-ID
agm005679824
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
260.08
ų
晶胞参数 a
6.4804
Å
晶胞参数 b
6.5303
Å
晶胞参数 c
6.5375
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.94
°

组成

元素组成(原子分数)
组成信息
化学式
Zr2Cr3Si4
Zr
4.00 · 22.2%
Cr
6.00 · 33.3%
Si
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0306
eV/atom
形成能
-0.5899
eV/atom
校正后总能量
-145.9359
eV
原始总能量
-145.9359
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
12.8153
总磁矩
5.2855
μB

其他信息

原型 ID

A2B3C4_763_spg14

分解产物

Cr3Si CrSi2 ZrSi

计算时间

2023-06-30 22:27:08.065318

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: agm005679824).

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 agm005679824
data_agm005679824
_cell_length_a     6.48036
_cell_length_b     6.53026
_cell_length_c     6.53752
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.93729
_cell_volume       260.07697
_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 0.56023 0.19038 0.33058 1.00000
  Zr2 Zr 0.93977 0.80962 0.83058 1.00000
  Zr3 Zr 0.43977 0.80962 0.66942 1.00000
  Zr4 Zr 0.06023 0.19038 0.16942 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Cr3 Cr 0.75061 0.24842 0.84133 1.00000
  Cr4 Cr 0.74939 0.75158 0.34133 1.00000
  Cr5 Cr 0.24939 0.75158 0.15867 1.00000
  Cr6 Cr 0.25061 0.24842 0.65867 1.00000
  Si1 Si 0.86528 0.08994 0.54868 1.00000
  Si2 Si 0.63472 0.91006 0.04868 1.00000
  Si3 Si 0.13472 0.91006 0.45132 1.00000
  Si4 Si 0.36528 0.08994 0.95132 1.00000
  Si5 Si 0.86915 0.50748 0.13386 1.00000
  Si6 Si 0.63085 0.49252 0.63386 1.00000
  Si7 Si 0.13085 0.49252 0.86614 1.00000
  Si8 Si 0.36915 0.50748 0.36614 1.00000
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