LaCu(TeO4)2

Alexandria ALEX

Alex-ID: agm004900599 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

LaCu(TeO4)2

Alex-ID

agm004900599

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

168.55

Å³

晶胞参数 a

5.1467

晶胞参数 b

5.1463

晶胞参数 c

6.3930

α 角

90.00

β 角

90.00

γ 角

84.49

组成

元素组成（原子分数）

组成信息

化学式

LaCu(TeO4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1338

eV/atom

形成能

-1.7928

eV/atom

校正后总能量

-76.5505

原始总能量

-70.9322

电子结构

间接带隙

0.0000

直接带隙

0.0181

费米能级态密度

2.7185

总磁矩

0.1862

μB

其他信息

原型 ID

ABC2D8_299_spg10

分解产物

CuTeO4 La2TeO6 TeO2

计算时间

2023-01-06 08:02:05.809579

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: agm004900599).

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 agm004900599
data_agm004900599
_cell_length_a     5.14671
_cell_length_b     5.14634
_cell_length_c     6.39304
_cell_angle_alpha  89.99951
_cell_angle_beta   89.99955
_cell_angle_gamma  84.48568
_cell_volume       168.54703
_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
  La1 La 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.76172 1.00000
  Te2 Te 0.50000 0.50000 0.23828 1.00000
  O1 O 0.22173 0.77777 0.22883 1.00000
  O2 O 0.67673 0.67719 0.99999 1.00000
  O3 O 0.77831 0.22227 0.22883 1.00000
  O4 O 0.77827 0.22223 0.77117 1.00000
  O5 O 0.32327 0.32281 0.00001 1.00000
  O6 O 0.22169 0.77773 0.77117 1.00000
  O7 O 0.66699 0.66752 0.50001 1.00000
  O8 O 0.33301 0.33248 0.49999 1.00000

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