TlZnPO4

Alexandria ALEX

Alex-ID: agm019435458 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

TlZnPO4

Alex-ID

agm019435458

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

244.63

Å³

晶胞参数 a

5.5134

晶胞参数 b

5.7458

晶胞参数 c

7.9792

α 角

90.96

β 角

89.50

γ 角

104.55

组成

元素组成（原子分数）

组成信息

化学式

TlZnPO4

2.00 · 14.3%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.0439

eV/atom

形成能

-2.1806

eV/atom

校正后总能量

-88.3029

原始总能量

-82.6846

电子结构

间接带隙

3.4379

直接带隙

3.4595

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD4_1048_spg2

分解产物

TlZnPO4

计算时间

2025-01-03 05:01:18

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: agm019435458).

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 agm019435458
data_agm019435458
_cell_length_a     5.51344
_cell_length_b     5.74577
_cell_length_c     7.97915
_cell_angle_alpha  90.95591
_cell_angle_beta   89.49855
_cell_angle_gamma  104.54867
_cell_volume       244.62911
_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
  Tl1 Tl 0.83654 0.19357 0.13529 1.00000
  Tl2 Tl 0.16346 0.80643 0.86471 1.00000
  Zn1 Zn 0.29916 0.27595 0.46225 1.00000
  Zn2 Zn 0.70084 0.72405 0.53775 1.00000
  P1 P 0.78837 0.23374 0.66424 1.00000
  P2 P 0.21163 0.76626 0.33576 1.00000
  O1 O 0.41992 0.62600 0.37416 1.00000
  O2 O 0.65072 0.96614 0.70298 1.00000
  O3 O 0.58008 0.37400 0.62584 1.00000
  O4 O 0.34928 0.03386 0.29702 1.00000
  O5 O 0.94362 0.35503 0.81413 1.00000
  O6 O 0.05638 0.64497 0.18587 1.00000
  O7 O 0.94411 0.23430 0.50074 1.00000
  O8 O 0.05589 0.76570 0.49926 1.00000

获取直接链接