Ce3Y(Ge2O7)2

Alexandria ALEX

Alex-ID: agm021016846 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ce3Y(Ge2O7)2

Alex-ID

agm021016846

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

339.83

Å³

晶胞参数 a

5.0094

晶胞参数 b

5.9797

晶胞参数 c

11.9470

α 角

75.85

β 角

79.27

γ 角

82.97

组成

元素组成（原子分数）

组成信息

化学式

Ce3Y(Ge2O7)2

3.00 · 13.6%

1.00 · 4.5%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0562

eV/atom

形成能

-2.9531

eV/atom

校正后总能量

-177.1171

原始总能量

-167.2850

电子结构

间接带隙

0.0000

直接带隙

0.0077

费米能级态密度

7.2484

总磁矩

-1.0964

μB

其他信息

原型 ID

AB3C4D14_22_spg1

分解产物

Y2Ge2O7 CeO2 Ge GeO2

计算时间

2025-01-06 10:44:49

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: agm021016846).

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 agm021016846
data_agm021016846
_cell_length_a     5.00938
_cell_length_b     5.97968
_cell_length_c     11.94697
_cell_angle_alpha  75.84960
_cell_angle_beta   79.26970
_cell_angle_gamma  82.97289
_cell_volume       339.82882
_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 0.00061 0.96519 0.34558 1.00000
  Ce2 Ce 0.99820 0.05674 0.65104 1.00000
  Ce3 Ce 0.00388 0.55597 0.14434 1.00000
  Y1 Y 0.99716 0.46994 0.84285 1.00000
  Ge1 Ge 0.40892 0.88917 0.88872 1.00000
  Ge2 Ge 0.41924 0.39105 0.39012 1.00000
  Ge3 Ge 0.58473 0.61171 0.61466 1.00000
  Ge4 Ge 0.58713 0.10917 0.10634 1.00000
  O1 O 0.48626 0.93007 0.02299 1.00000
  O2 O 0.51489 0.44757 0.51757 1.00000
  O3 O 0.21847 0.12719 0.81146 1.00000
  O4 O 0.22306 0.61749 0.30927 1.00000
  O5 O 0.20994 0.64772 0.94599 1.00000
  O6 O 0.22483 0.14864 0.45352 1.00000
  O7 O 0.78058 0.39925 0.70484 1.00000
  O8 O 0.78442 0.89893 0.19698 1.00000
  O9 O 0.77534 0.85015 0.54053 1.00000
  O10 O 0.78250 0.34163 0.02761 1.00000
  O11 O 0.72182 0.81442 0.80500 1.00000
  O12 O 0.72692 0.32117 0.30146 1.00000
  O13 O 0.26985 0.69996 0.69204 1.00000
  O14 O 0.28124 0.20687 0.18709 1.00000

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