LaCe3(AsO4)4

Alexandria ALEX

Alex-ID: agm020989184 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

LaCe3(AsO4)4

Alex-ID

agm020989184

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

361.84

Å³

晶胞参数 a

6.1876

晶胞参数 b

6.1876

晶胞参数 c

9.9223

α 角

84.65

β 角

95.35

γ 角

106.46

组成

元素组成（原子分数）

组成信息

化学式

LaCe3(AsO4)4

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0514

eV/atom

形成能

-2.7622

eV/atom

校正后总能量

-186.9524

原始总能量

-175.7157

电子结构

间接带隙

0.0000

直接带隙

0.0010

费米能级态密度

23.3614

总磁矩

-1.0216

μB

其他信息

原型 ID

AB3C4D16_9_spg8

分解产物

Ce2As2O9 LaAsO4 CeO2 As2O3

计算时间

2024-12-11 08:52:30

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: agm020989184).

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 agm020989184
data_agm020989184
_cell_length_a     6.18764
_cell_length_b     6.18764
_cell_length_c     9.92228
_cell_angle_alpha  84.64764
_cell_angle_beta   95.35236
_cell_angle_gamma  106.46412
_cell_volume       361.83873
_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 0.31262 0.68738 0.06248 1.00000
  Ce1 Ce 0.81251 0.18749 0.56196 1.00000
  Ce2 Ce 0.68774 0.31226 0.93675 1.00000
  Ce3 Ce 0.18715 0.81285 0.43863 1.00000
  As1 As 0.93703 0.06297 0.18847 1.00000
  As2 As 0.43831 0.56169 0.68651 1.00000
  As3 As 0.06158 0.93842 0.81175 1.00000
  As4 As 0.56337 0.43663 0.31315 1.00000
  O1 O 0.11049 0.88951 0.18482 1.00000
  O2 O 0.61225 0.38775 0.68196 1.00000
  O3 O 0.32509 0.03423 0.89579 1.00000
  O4 O 0.82652 0.52975 0.39773 1.00000
  O5 O 0.96577 0.67491 0.89579 1.00000
  O6 O 0.47025 0.17348 0.39773 1.00000
  O7 O 0.93285 0.06715 0.36198 1.00000
  O8 O 0.43449 0.56551 0.86022 1.00000
  O9 O 0.88737 0.11263 0.81550 1.00000
  O10 O 0.39001 0.60999 0.31946 1.00000
  O11 O 0.67555 0.96946 0.10320 1.00000
  O12 O 0.17438 0.46904 0.60224 1.00000
  O13 O 0.03054 0.32445 0.10320 1.00000
  O14 O 0.53096 0.82562 0.60224 1.00000
  O15 O 0.06582 0.93418 0.63775 1.00000
  O16 O 0.56935 0.43065 0.13984 1.00000

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