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Pr3(MoC2)2

Alexandria ALEX

Alex-ID: agm003341069 · 空间群: C2/c (#15)

基础信息

化学式
Pr3(MoC2)2
Alex-ID
agm003341069
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
309.58
ų
晶胞参数 a
5.8707
Å
晶胞参数 b
7.3889
Å
晶胞参数 c
7.3889
Å
α 角
75.04
°
β 角
88.96
°
γ 角
88.96
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3(MoC2)2
Pr
6.00 · 33.3%
Mo
4.00 · 22.2%
C
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.1514
eV/atom
形成能
-0.0166
eV/atom
校正后总能量
-146.1176
eV
原始总能量
-146.1176
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
8.6652
总磁矩
0.0002
μB

其他信息

原型 ID

A2B3C4_151_spg15

分解产物

Pr2Mo2C3 PrC

计算时间

2022-01-27 00:58:48.776901

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: agm003341069).

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 agm003341069
data_agm003341069
_cell_length_a     5.87072
_cell_length_b     7.38888
_cell_length_c     7.38888
_cell_angle_alpha  75.04487
_cell_angle_beta   88.95787
_cell_angle_gamma  88.95788
_cell_volume       309.57731
_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
  Pr1 Pr 0.96357 0.98790 0.24830 1.00000
  Pr2 Pr 0.53643 0.75170 0.01210 1.00000
  Pr3 Pr 0.03643 0.01210 0.75170 1.00000
  Pr4 Pr 0.46357 0.24830 0.98790 1.00000
  Pr5 Pr 0.25000 0.60004 0.39996 1.00000
  Pr6 Pr 0.75000 0.39996 0.60004 1.00000
  Mo1 Mo 0.40943 0.17797 0.41745 1.00000
  Mo2 Mo 0.09057 0.58255 0.82203 1.00000
  Mo3 Mo 0.59057 0.82203 0.58255 1.00000
  Mo4 Mo 0.90943 0.41745 0.17797 1.00000
  C1 C 0.47480 0.95084 0.30513 1.00000
  C2 C 0.02520 0.69487 0.04916 1.00000
  C3 C 0.52520 0.04916 0.69487 1.00000
  C4 C 0.97480 0.30513 0.95084 1.00000
  C5 C 0.08366 0.26186 0.40570 1.00000
  C6 C 0.41634 0.59430 0.73814 1.00000
  C7 C 0.91634 0.73814 0.59430 1.00000
  C8 C 0.58366 0.40570 0.26186 1.00000
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