CeErHf2O7

Alexandria ALEX

Alex-ID: agm022094091 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

CeErHf2O7

Alex-ID

agm022094091

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

297.40

Å³

晶胞参数 a

7.4940

晶胞参数 b

7.4940

晶胞参数 c

7.4940

α 角

119.89

β 角

120.20

γ 角

89.93

组成

元素组成（原子分数）

组成信息

化学式

CeErHf2O7

2.00 · 9.1%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0320

eV/atom

形成能

-3.9751

eV/atom

校正后总能量

-217.6742

原始总能量

-207.8422

电子结构

间接带隙

0.0057

直接带隙

0.0112

费米能级态密度

11.4321

总磁矩

1.9919

μB

其他信息

原型 ID

ABC2D7_350_spg1

分解产物

Er4Hf3O12 Ce2Hf2O7 HfO2

计算时间

2024-12-09 05:51:14.374107

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: agm022094091).

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 agm022094091
data_agm022094091
_cell_length_a     7.49398
_cell_length_b     7.49398
_cell_length_c     7.49398
_cell_angle_alpha  119.88548
_cell_angle_beta   120.19919
_cell_angle_gamma  89.92690
_cell_volume       297.39922
_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 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.50000 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  Hf3 Hf 0.00000 0.50000 0.00000 1.00000
  Hf4 Hf 0.00000 0.00000 0.50000 1.00000
  O1 O 0.38518 0.63518 0.75000 1.00000
  O2 O 0.61482 0.36482 0.25000 1.00000
  O3 O 0.91554 0.66554 0.25000 1.00000
  O4 O 0.33536 0.08536 0.25000 1.00000
  O5 O 0.91023 0.08220 0.24597 1.00000
  O6 O 0.33623 0.66426 0.25403 1.00000
  O7 O 0.33623 0.08220 0.67197 1.00000
  O8 O 0.91023 0.66426 0.82803 1.00000
  O9 O 0.08446 0.33446 0.75000 1.00000
  O10 O 0.66464 0.91464 0.75000 1.00000
  O11 O 0.08977 0.91780 0.75403 1.00000
  O12 O 0.66377 0.33574 0.74597 1.00000
  O13 O 0.66377 0.91780 0.32803 1.00000
  O14 O 0.08977 0.33574 0.17197 1.00000

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