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CeNdTeO2

Alexandria ALEX

Alex-ID: agm021039655 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
CeNdTeO2
Alex-ID
agm021039655
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
228.27
ų
晶胞参数 a
4.1854
Å
晶胞参数 b
7.0282
Å
晶胞参数 c
8.0910
Å
α 角
73.56
°
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
CeNdTeO2
Ce
2.00 · 20.0%
Nd
2.00 · 20.0%
Te
2.00 · 20.0%
O
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0180
eV/atom
形成能
-3.1205
eV/atom
校正后总能量
-78.7339
eV
原始总能量
-75.9247
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0071
eV
费米能级态密度
12.3235
总磁矩
2.0108
μB

其他信息

原型 ID

ABCD2_1_spg11

分解产物

Ce2TeO2 Nd2TeO2

计算时间

2024-10-31 13:12:35.383959

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: agm021039655).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm021039655
data_agm021039655
_cell_length_a     4.18544
_cell_length_b     7.02816
_cell_length_c     8.09097
_cell_angle_alpha  73.55852
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.27133
_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 0.75000 0.66818 0.58869 1.00000
  Ce2 Ce 0.25000 0.33182 0.41131 1.00000
  Nd1 Nd 0.75000 0.67541 0.07667 1.00000
  Nd2 Nd 0.25000 0.32459 0.92333 1.00000
  Te1 Te 0.75000 0.05228 0.23695 1.00000
  Te2 Te 0.25000 0.94772 0.76305 1.00000
  O1 O 0.25000 0.50216 0.62175 1.00000
  O2 O 0.75000 0.49784 0.37825 1.00000
  O3 O 0.25000 0.51551 0.12558 1.00000
  O4 O 0.75000 0.48449 0.87442 1.00000
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