Ce(Nd2Ag)3

Alexandria ALEX

Alex-ID: agm012772012 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Ce(Nd2Ag)3

Alex-ID

agm012772012

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

578.07

Å³

晶胞参数 a

3.6498

晶胞参数 b

5.6977

晶胞参数 c

27.7984

α 角

90.00

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

Ce(Nd2Ag)3

2.00 · 10.0%

12.00 · 60.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.1257

eV/atom

形成能

-0.0278

eV/atom

校正后总能量

-86.7991

原始总能量

-86.7991

电子结构

间接带隙

0.0000

直接带隙

0.0020

费米能级态密度

32.5073

总磁矩

2.4205

μB

其他信息

原型 ID

AB3C6_2626_spg65

分解产物

NdAg Ce Nd

计算时间

2024-06-28 14:32:51.734587

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: agm012772012).

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 agm012772012
data_agm012772012
_cell_length_a     3.64976
_cell_length_b     5.69770
_cell_length_c     27.79841
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       578.07390
_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 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.48656 0.40177 1.00000
  Nd2 Nd 0.50000 0.48479 0.09860 1.00000
  Nd3 Nd 0.50000 0.61449 0.70922 1.00000
  Nd4 Nd 0.50000 0.38551 0.29078 1.00000
  Nd5 Nd 0.50000 0.51521 0.90140 1.00000
  Nd6 Nd 0.00000 0.51344 0.59823 1.00000
  Nd7 Nd 0.00000 0.01344 0.90177 1.00000
  Nd8 Nd 0.50000 0.01521 0.59860 1.00000
  Nd9 Nd 0.50000 0.88551 0.20922 1.00000
  Nd10 Nd 0.50000 0.11449 0.79078 1.00000
  Nd11 Nd 0.50000 0.98479 0.40140 1.00000
  Nd12 Nd 0.00000 0.98656 0.09823 1.00000
  Ag1 Ag 0.00000 0.88198 0.30623 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Ag3 Ag 0.00000 0.11802 0.69377 1.00000
  Ag4 Ag 0.00000 0.61802 0.80623 1.00000
  Ag5 Ag 0.00000 0.50000 0.00000 1.00000
  Ag6 Ag 0.00000 0.38198 0.19377 1.00000

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