NdEr3Co

Alexandria ALEX

Alex-ID: agm003711368 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

NdEr3Co

Alex-ID

agm003711368

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

540.29

Å³

晶胞参数 a

7.3478

晶胞参数 b

7.8033

晶胞参数 c

9.8683

α 角

107.27

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

NdEr3Co

4.00 · 20.0%

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.1164

eV/atom

形成能

-0.0302

eV/atom

校正后总能量

-102.9423

原始总能量

-102.9423

电子结构

间接带隙

0.0000

直接带隙

0.0165

费米能级态密度

23.1488

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_1171_spg14

分解产物

Er3Co Nd

计算时间

2022-04-15 18:41:54.716639

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: agm003711368).

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 agm003711368
data_agm003711368
_cell_length_a     7.34779
_cell_length_b     7.80330
_cell_length_c     9.86826
_cell_angle_alpha  107.27458
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       540.29417
_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
  Nd1 Nd 0.94078 0.67944 0.25226 1.00000
  Nd2 Nd 0.05922 0.32056 0.74774 1.00000
  Nd3 Nd 0.44078 0.32056 0.24774 1.00000
  Nd4 Nd 0.55922 0.67944 0.75226 1.00000
  Er1 Er 0.12829 0.07514 0.38816 1.00000
  Er2 Er 0.87171 0.92486 0.61184 1.00000
  Er3 Er 0.62829 0.92486 0.11184 1.00000
  Er4 Er 0.37171 0.07514 0.88816 1.00000
  Er5 Er 0.49454 0.79395 0.38836 1.00000
  Er6 Er 0.50546 0.20605 0.61164 1.00000
  Er7 Er 0.99454 0.20605 0.11164 1.00000
  Er8 Er 0.00546 0.79395 0.88836 1.00000
  Er9 Er 0.19770 0.59274 0.53785 1.00000
  Er10 Er 0.80230 0.40726 0.46215 1.00000
  Er11 Er 0.69770 0.40726 0.96215 1.00000
  Er12 Er 0.30230 0.59274 0.03785 1.00000
  Co1 Co 0.25329 0.95039 0.60389 1.00000
  Co2 Co 0.74671 0.04961 0.39611 1.00000
  Co3 Co 0.75329 0.04961 0.89611 1.00000
  Co4 Co 0.24671 0.95039 0.10389 1.00000

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