Ce2NdCo3

Alexandria ALEX

Alex-ID: agm017696490 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ce2NdCo3

Alex-ID

agm017696490

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

482.78

Å³

晶胞参数 a

5.8353

晶胞参数 b

12.0563

晶胞参数 c

7.2041

α 角

90.00

β 角

107.72

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ce2NdCo3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0709

eV/atom

形成能

-0.1481

eV/atom

校正后总能量

-155.6005

原始总能量

-155.6005

电子结构

间接带隙

0.0000

直接带隙

0.0117

费米能级态密度

22.9893

总磁矩

0.0001

μB

其他信息

原型 ID

AB2C3_4717_spg14

分解产物

CeNdCo2 CeCo

计算时间

2025-04-14 22:09:01

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: agm017696490).

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 agm017696490
data_agm017696490
_cell_length_a     5.83531
_cell_length_b     12.05630
_cell_length_c     7.20414
_cell_angle_alpha  90.00000
_cell_angle_beta   107.71878
_cell_angle_gamma  90.00000
_cell_volume       482.78461
_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 0.82478 0.23413 0.06644 1.00000
  Ce2 Ce 0.82478 0.26587 0.56644 1.00000
  Ce3 Ce 0.70198 0.60132 0.08770 1.00000
  Ce4 Ce 0.70198 0.89868 0.58770 1.00000
  Ce5 Ce 0.29802 0.10132 0.41230 1.00000
  Ce6 Ce 0.29802 0.39868 0.91230 1.00000
  Ce7 Ce 0.17522 0.73413 0.43356 1.00000
  Ce8 Ce 0.17522 0.76587 0.93356 1.00000
  Nd1 Nd 0.76275 0.93176 0.11793 1.00000
  Nd2 Nd 0.76275 0.56824 0.61793 1.00000
  Nd3 Nd 0.23725 0.43176 0.38207 1.00000
  Nd4 Nd 0.23725 0.06824 0.88207 1.00000
  Co1 Co 0.71828 0.38654 0.29067 1.00000
  Co2 Co 0.71828 0.11346 0.79067 1.00000
  Co3 Co 0.82425 0.08167 0.43521 1.00000
  Co4 Co 0.82425 0.41833 0.93521 1.00000
  Co5 Co 0.57580 0.71416 0.27086 1.00000
  Co6 Co 0.57580 0.78584 0.77086 1.00000
  Co7 Co 0.42420 0.21416 0.22914 1.00000
  Co8 Co 0.42420 0.28584 0.72914 1.00000
  Co9 Co 0.17575 0.58167 0.06479 1.00000
  Co10 Co 0.17575 0.91833 0.56479 1.00000
  Co11 Co 0.28172 0.88654 0.20933 1.00000
  Co12 Co 0.28172 0.61346 0.70933 1.00000

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