CsLiTa(PO4)2

Alexandria ALEX

Alex-ID: agm005230718 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

CsLiTa(PO4)2

Alex-ID

agm005230718

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

200.15

Å³

晶胞参数 a

5.1373

晶胞参数 b

5.3541

晶胞参数 c

8.2053

α 角

95.86

β 角

88.25

γ 角

116.92

组成

元素组成（原子分数）

组成信息

化学式

CsLiTa(PO4)2

1.00 · 7.7%

2.00 · 15.4%

8.00 · 61.5%

能量与稳定性

凸包上方能量

0.1511

eV/atom

形成能

-2.7381

eV/atom

校正后总能量

-100.7033

原始总能量

-95.0849

电子结构

间接带隙

0.0532

直接带隙

0.1031

费米能级态密度

2.7823

总磁矩

1.0024

μB

其他信息

原型 ID

ABCD2E8_27_spg1

分解产物

CsP15 CsTa(PO4)2 Cs2LiTa6(PO8)3 Cs3TaP2O9 Li3PO4

计算时间

2023-05-06 13:38:28.255559

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: agm005230718).

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 agm005230718
data_agm005230718
_cell_length_a     5.13726
_cell_length_b     5.35407
_cell_length_c     8.20532
_cell_angle_alpha  95.85858
_cell_angle_beta   88.24865
_cell_angle_gamma  116.91850
_cell_volume       200.15394
_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
  Cs1 Cs 0.97902 0.96197 0.52723 1.00000
  Li1 Li 0.19731 0.48773 0.37938 1.00000
  Ta1 Ta 0.00433 0.02432 0.99729 1.00000
  P1 P 0.67586 0.40316 0.18956 1.00000
  P2 P 0.34846 0.63556 0.79413 1.00000
  O1 O 0.76435 0.23450 0.05454 1.00000
  O2 O 0.68370 0.78325 0.82908 1.00000
  O3 O 0.29886 0.62189 0.60960 1.00000
  O4 O 0.80573 0.72031 0.15488 1.00000
  O5 O 0.33184 0.28152 0.18868 1.00000
  O6 O 0.21250 0.80025 0.90005 1.00000
  O7 O 0.78781 0.38947 0.35694 1.00000
  O8 O 0.22273 0.33107 0.84721 1.00000

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