BeTlAsO4

Alexandria ALEX

Alex-ID: agm005232897 · 空间群: Pna2_1 (#33)

Alexandria Database API

基础信息

化学式

BeTlAsO4

Alex-ID

agm005232897

元素数

位点数

空间群

Pna2_1 (#33)

晶系

orthorhombic

体积

422.15

Å³

晶胞参数 a

5.0341

晶胞参数 b

8.3019

晶胞参数 c

10.1012

α 角

90.00

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

BeTlAsO4

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.0452

eV/atom

校正后总能量

-179.5656

原始总能量

-168.3289

电子结构

间接带隙

3.6817

直接带隙

3.7906

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD4_432_spg33

分解产物

BeTlAsO4

计算时间

2023-05-11 03:56:23.607424

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: agm005232897).

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 agm005232897
data_agm005232897
_cell_length_a     5.03405
_cell_length_b     8.30192
_cell_length_c     10.10116
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       422.15065
_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
  Be1 Be 0.96818 0.12353 0.85867 1.00000
  Be2 Be 0.46818 0.87647 0.14133 1.00000
  Be3 Be 0.46818 0.62353 0.64133 1.00000
  Be4 Be 0.96818 0.37647 0.35867 1.00000
  Tl1 Tl 0.97494 0.86200 0.55905 1.00000
  Tl2 Tl 0.47494 0.13800 0.44095 1.00000
  Tl3 Tl 0.47494 0.36200 0.94095 1.00000
  Tl4 Tl 0.97494 0.63800 0.05905 1.00000
  As1 As 0.46840 0.91955 0.83729 1.00000
  As2 As 0.96840 0.08045 0.16271 1.00000
  As3 As 0.96840 0.41955 0.66271 1.00000
  As4 As 0.46840 0.58045 0.33729 1.00000
  O1 O 0.56664 0.79252 0.71311 1.00000
  O2 O 0.06664 0.20748 0.28689 1.00000
  O3 O 0.06664 0.29252 0.78689 1.00000
  O4 O 0.56664 0.70748 0.21311 1.00000
  O5 O 0.13917 0.96581 0.81276 1.00000
  O6 O 0.63917 0.03419 0.18724 1.00000
  O7 O 0.63917 0.46581 0.68724 1.00000
  O8 O 0.13917 0.53419 0.31276 1.00000
  O9 O 0.51977 0.82393 0.98564 1.00000
  O10 O 0.01977 0.17607 0.01436 1.00000
  O11 O 0.01977 0.32393 0.51436 1.00000
  O12 O 0.51977 0.67607 0.48564 1.00000
  O13 O 0.65391 0.09365 0.82459 1.00000
  O14 O 0.15391 0.90635 0.17541 1.00000
  O15 O 0.15391 0.59365 0.67541 1.00000
  O16 O 0.65391 0.40635 0.32459 1.00000

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