CeNd2Y5

Alexandria ALEX

Alex-ID: agm012137992 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

CeNd2Y5

Alex-ID

agm012137992

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

1,050.36

Å³

晶胞参数 a

7.2280

晶胞参数 b

11.6219

晶胞参数 c

12.5038

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

CeNd2Y5

4.00 · 12.5%

8.00 · 25.0%

20.00 · 62.5%

能量与稳定性

凸包上方能量

0.0342

eV/atom

形成能

0.0267

eV/atom

校正后总能量

-190.3220

原始总能量

-190.3220

电子结构

间接带隙

0.0000

直接带隙

0.0021

费米能级态密度

54.9067

总磁矩

3.7749

μB

其他信息

原型 ID

AB2C5_256_spg55

分解产物

Nd2Y7 NdY2 Ce

计算时间

2024-12-04 18:21:59

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: agm012137992).

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 agm012137992
data_agm012137992
_cell_length_a     7.22798
_cell_length_b     11.62194
_cell_length_c     12.50383
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1050.36032
_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 0.00000 0.00045 0.24913 1.00000
  Ce2 Ce 0.00000 0.99955 0.75087 1.00000
  Ce3 Ce 0.00000 0.49955 0.74913 1.00000
  Ce4 Ce 0.00000 0.50045 0.25087 1.00000
  Nd1 Nd 0.50000 0.50032 0.25177 1.00000
  Nd2 Nd 0.50000 0.49968 0.74823 1.00000
  Nd3 Nd 0.50000 0.99968 0.75177 1.00000
  Nd4 Nd 0.50000 0.00032 0.24823 1.00000
  Nd5 Nd 0.24504 0.50000 0.00000 1.00000
  Nd6 Nd 0.75496 0.00000 0.50000 1.00000
  Nd7 Nd 0.75496 0.50000 0.00000 1.00000
  Nd8 Nd 0.24504 0.00000 0.50000 1.00000
  Y1 Y 0.24694 0.75027 0.16805 1.00000
  Y2 Y 0.24694 0.24973 0.83195 1.00000
  Y3 Y 0.75306 0.74973 0.66805 1.00000
  Y4 Y 0.75306 0.25027 0.33195 1.00000
  Y5 Y 0.75306 0.24973 0.83195 1.00000
  Y6 Y 0.75306 0.75027 0.16805 1.00000
  Y7 Y 0.24694 0.25027 0.33195 1.00000
  Y8 Y 0.24694 0.74973 0.66805 1.00000
  Y9 Y 0.00000 0.74953 0.41420 1.00000
  Y10 Y 0.00000 0.25047 0.58580 1.00000
  Y11 Y 0.00000 0.75047 0.91420 1.00000
  Y12 Y 0.00000 0.24953 0.08580 1.00000
  Y13 Y 0.50000 0.74998 0.41636 1.00000
  Y14 Y 0.50000 0.25002 0.58364 1.00000
  Y15 Y 0.50000 0.75002 0.91636 1.00000
  Y16 Y 0.50000 0.24998 0.08364 1.00000
  Y17 Y 0.24634 0.50000 0.50000 1.00000
  Y18 Y 0.75366 0.00000 0.00000 1.00000
  Y19 Y 0.75366 0.50000 0.50000 1.00000
  Y20 Y 0.24634 0.00000 0.00000 1.00000

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