CeZnTe2BrO6

Alexandria ALEX

Alex-ID: agm010906331 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CeZnTe2BrO6

Alex-ID

agm010906331

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

401.33

Å³

晶胞参数 a

7.2916

晶胞参数 b

7.2036

晶胞参数 c

8.5359

α 角

91.30

β 角

109.88

γ 角

106.25

组成

元素组成（原子分数）

组成信息

化学式

CeZnTe2BrO6

2.00 · 9.1%

4.00 · 18.2%

2.00 · 9.1%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.1022

eV/atom

形成能

-1.9765

eV/atom

校正后总能量

-133.3182

原始总能量

-124.8907

电子结构

间接带隙

0.0367

直接带隙

0.0477

费米能级态密度

13.4816

总磁矩

2.0335

μB

其他信息

原型 ID

ABCD2E6_58_spg2

分解产物

Zn2TeBr2O3 CeO2 TeO2 Te

计算时间

2024-05-05 07:01:00.940741

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: agm010906331).

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 agm010906331
data_agm010906331
_cell_length_a     7.29157
_cell_length_b     7.20365
_cell_length_c     8.53586
_cell_angle_alpha  91.30265
_cell_angle_beta   109.87562
_cell_angle_gamma  106.25333
_cell_volume       401.32914
_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 0.83309 0.19079 0.46104 1.00000
  Ce2 Ce 0.16691 0.80921 0.53896 1.00000
  Zn1 Zn 0.16609 0.87114 0.04695 1.00000
  Zn2 Zn 0.83391 0.12886 0.95305 1.00000
  Te1 Te 0.80898 0.53234 0.15677 1.00000
  Te2 Te 0.19102 0.46766 0.84323 1.00000
  Te3 Te 0.72318 0.72396 0.68040 1.00000
  Te4 Te 0.27682 0.27604 0.31960 1.00000
  Br1 Br 0.46378 0.16922 0.82555 1.00000
  Br2 Br 0.53622 0.83078 0.17445 1.00000
  O1 O 0.11473 0.70603 0.82982 1.00000
  O2 O 0.16613 0.46267 0.61466 1.00000
  O3 O 0.50693 0.18864 0.40735 1.00000
  O4 O 0.88527 0.29397 0.17018 1.00000
  O5 O 0.10737 0.09080 0.40829 1.00000
  O6 O 0.17541 0.14633 0.09479 1.00000
  O7 O 0.07831 0.71171 0.21893 1.00000
  O8 O 0.83387 0.53733 0.38534 1.00000
  O9 O 0.92169 0.28829 0.78107 1.00000
  O10 O 0.49307 0.81136 0.59265 1.00000
  O11 O 0.82459 0.85367 0.90521 1.00000
  O12 O 0.89263 0.90920 0.59171 1.00000

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