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ZrMo4C5

Alexandria ALEX

Alex-ID: agm058052003 · 空间群: Immm (#71)

基础信息

化学式
ZrMo4C5
Alex-ID
agm058052003
元素数
3
位点数
10
空间群
Immm (#71)
晶系
orthorhombic
体积
109.61
ų
晶胞参数 a
8.2986
Å
晶胞参数 b
8.2986
Å
晶胞参数 c
8.2986
Å
α 角
158.18
°
β 角
148.89
°
γ 角
38.33
°

组成

元素组成(原子分数)
组成信息
化学式
ZrMo4C5
Zr
1.00 · 10.0%
Mo
4.00 · 40.0%
C
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.2486
eV/atom
形成能
0.0093
eV/atom
校正后总能量
-97.8990
eV
原始总能量
-97.8990
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0161
eV
费米能级态密度
5.3108
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_34_spg71

分解产物

Zr2Mo2C3 Mo2C C

计算时间

2024-08-07 16:07:09.306213

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: agm058052003).

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 agm058052003
data_agm058052003
_cell_length_a     8.29860
_cell_length_b     8.29860
_cell_length_c     8.29860
_cell_angle_alpha  158.18065
_cell_angle_beta   148.88513
_cell_angle_gamma  38.32616
_cell_volume       109.60834
_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 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.60018 0.60018 0.00000 1.00000
  Mo2 Mo 0.20173 0.20173 0.00000 1.00000
  Mo3 Mo 0.79827 0.79827 0.00000 1.00000
  Mo4 Mo 0.39982 0.39982 0.00000 1.00000
  C1 C 0.89412 0.39412 0.50000 1.00000
  C2 C 0.69942 0.19942 0.50000 1.00000
  C3 C 0.30058 0.80058 0.50000 1.00000
  C4 C 0.50000 0.00000 0.50000 1.00000
  C5 C 0.10588 0.60588 0.50000 1.00000
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