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PrFe2C3

Alexandria ALEX

Alex-ID: agm005690028 · 空间群: Cmcm (#63)

基础信息

化学式
PrFe2C3
Alex-ID
agm005690028
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
147.95
ų
晶胞参数 a
4.8381
Å
晶胞参数 b
6.5544
Å
晶胞参数 c
5.7015
Å
α 角
125.09
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PrFe2C3
Pr
2.00 · 16.7%
Fe
4.00 · 33.3%
C
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1022
eV/atom
形成能
-0.0433
eV/atom
校正后总能量
-99.2811
eV
原始总能量
-99.2811
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
8.1914
总磁矩
1.2588
μB

其他信息

原型 ID

AB2C3_1009_spg63

分解产物

Pr(FeC)2 C

计算时间

2023-08-07 08:43:13.918120

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: agm005690028).

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 agm005690028
data_agm005690028
_cell_length_a     4.83810
_cell_length_b     6.55440
_cell_length_c     5.70147
_cell_angle_alpha  125.08561
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       147.94615
_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 0.75000 0.28532 0.57064 1.00000
  Pr2 Pr 0.25000 0.71468 0.42936 1.00000
  Fe1 Fe 0.50000 0.18979 1.00000 1.00000
  Fe2 Fe 0.50000 0.81021 0.00000 1.00000
  Fe3 Fe 0.00000 0.81021 0.00000 1.00000
  Fe4 Fe 0.00000 0.18979 1.00000 1.00000
  C1 C 0.25000 0.53616 0.86116 1.00000
  C2 C 0.75000 0.46384 0.13884 1.00000
  C3 C 0.75000 0.67499 0.13884 1.00000
  C4 C 0.25000 0.32501 0.86116 1.00000
  C5 C 0.25000 0.07983 0.15967 1.00000
  C6 C 0.75000 0.92017 0.84033 1.00000
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