Ce3(NdCo)4

Alexandria ALEX

Alex-ID: agm009854005 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ce3(NdCo)4

Alex-ID

agm009854005

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

256.54

Å³

晶胞参数 a

3.7863

晶胞参数 b

8.0062

晶胞参数 c

8.8624

α 角

81.64

β 角

79.16

γ 角

78.04

组成

元素组成（原子分数）

组成信息

化学式

Ce3(NdCo)4

3.00 · 27.3%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.0671

eV/atom

形成能

-0.0996

eV/atom

校正后总能量

-66.4816

原始总能量

-66.4816

电子结构

间接带隙

0.0000

直接带隙

0.0221

费米能级态密度

13.3682

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C4_242_spg71

分解产物

CeNdCo2 Nd CeCo

计算时间

2024-03-11 17:47:32.240521

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: agm009854005).

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 agm009854005
data_agm009854005
_cell_length_a     3.78633
_cell_length_b     8.00624
_cell_length_c     8.86240
_cell_angle_alpha  81.63585
_cell_angle_beta   79.15688
_cell_angle_gamma  78.03529
_cell_volume       256.53888
_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
  Ce1 Ce 0.00981 0.17743 0.83913 1.00000
  Ce2 Ce 0.99019 0.82257 0.16087 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.30858 0.56474 0.83766 1.00000
  Nd2 Nd 0.71235 0.89432 0.64444 1.00000
  Nd3 Nd 0.69142 0.43526 0.16234 1.00000
  Nd4 Nd 0.28765 0.10568 0.35556 1.00000
  Co1 Co 0.35097 0.72957 0.43350 1.00000
  Co2 Co 0.64903 0.27043 0.56650 1.00000
  Co3 Co 0.35618 0.15554 0.02103 1.00000
  Co4 Co 0.64382 0.84446 0.97897 1.00000

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