Lu2FeC4

Alexandria ALEX

Alex-ID: agm005277790 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Lu2FeC4

Alex-ID

agm005277790

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

170.66

Å³

晶胞参数 a

6.4436

晶胞参数 b

6.4436

晶胞参数 c

6.4436

α 角

134.92

β 角

109.56

γ 角

87.65

组成

元素组成（原子分数）

组成信息

化学式

Lu2FeC4

4.00 · 28.6%

2.00 · 14.3%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.3232

eV/atom

校正后总能量

-113.3259

原始总能量

-113.3259

电子结构

间接带隙

0.0000

直接带隙

0.2074

费米能级态密度

1.4477

总磁矩

-0.0002

μB

其他信息

原型 ID

AB2C4_2496_spg72

分解产物

Lu2FeC4

计算时间

2024-02-19 12:07:28

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: agm005277790).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005277790
data_agm005277790
_cell_length_a     6.44363
_cell_length_b     6.44363
_cell_length_c     6.44363
_cell_angle_alpha  134.92468
_cell_angle_beta   109.56189
_cell_angle_gamma  87.65013
_cell_volume       170.66492
_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
  Lu1 Lu 0.79835 0.64496 0.15339 1.00000
  Lu2 Lu 0.20165 0.35504 0.84661 1.00000
  Lu3 Lu 0.49157 0.14496 0.34661 1.00000
  Lu4 Lu 0.50843 0.85504 0.65339 1.00000
  Fe1 Fe 0.00000 0.25000 0.25000 1.00000
  Fe2 Fe 0.00000 0.75000 0.75000 1.00000
  C1 C 0.21081 0.86953 0.34128 1.00000
  C2 C 0.78919 0.13047 0.65872 1.00000
  C3 C 0.52824 0.36953 0.15872 1.00000
  C4 C 0.47176 0.63047 0.84128 1.00000
  C5 C 0.08963 0.92172 0.16791 1.00000
  C6 C 0.91037 0.07828 0.83209 1.00000
  C7 C 0.75381 0.42172 0.33209 1.00000
  C8 C 0.24619 0.57828 0.66791 1.00000

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