KRbTh4(PO4)6

Alexandria ALEX

Alex-ID: agm010800903 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

KRbTh4(PO4)6

Alex-ID

agm010800903

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

651.17

Å³

晶胞参数 a

10.1584

晶胞参数 b

10.1584

晶胞参数 c

10.1584

α 角

54.78

β 角

54.78

γ 角

54.78

组成

元素组成（原子分数）

组成信息

化学式

KRbTh4(PO4)6

1.00 · 2.8%

4.00 · 11.1%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0008

eV/atom

形成能

-3.3651

eV/atom

校正后总能量

-304.3573

原始总能量

-287.5024

电子结构

间接带隙

5.1063

直接带隙

5.1063

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D6E24_0_spg148

分解产物

KTh2(PO4)3 RbTh2(PO4)3

计算时间

2024-07-29 18:09:36.498803

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: agm010800903).

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 agm010800903
data_agm010800903
_cell_length_a     10.15839
_cell_length_b     10.15839
_cell_length_c     10.15839
_cell_angle_alpha  54.78191
_cell_angle_beta   54.78191
_cell_angle_gamma  54.78191
_cell_volume       651.16851
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.65058 0.65058 0.65058 1.00000
  Th2 Th 0.15067 0.15067 0.15067 1.00000
  Th3 Th 0.34942 0.34942 0.34942 1.00000
  Th4 Th 0.84933 0.84933 0.84933 1.00000
  P1 P 0.45775 0.74847 0.04452 1.00000
  P2 P 0.74847 0.04452 0.45775 1.00000
  P3 P 0.04452 0.45775 0.74847 1.00000
  P4 P 0.25153 0.95548 0.54225 1.00000
  P5 P 0.95548 0.54225 0.25153 1.00000
  P6 P 0.54225 0.25153 0.95548 1.00000
  O1 O 0.48719 0.72998 0.88724 1.00000
  O2 O 0.72998 0.88724 0.48719 1.00000
  O3 O 0.88724 0.48719 0.72998 1.00000
  O4 O 0.23695 0.98647 0.38210 1.00000
  O5 O 0.98647 0.38210 0.23695 1.00000
  O6 O 0.38210 0.23695 0.98647 1.00000
  O7 O 0.51281 0.27002 0.11276 1.00000
  O8 O 0.27002 0.11276 0.51281 1.00000
  O9 O 0.11276 0.51281 0.27002 1.00000
  O10 O 0.76305 0.01353 0.61790 1.00000
  O11 O 0.01353 0.61790 0.76305 1.00000
  O12 O 0.61790 0.76305 0.01353 1.00000
  O13 O 0.29672 0.91316 0.07123 1.00000
  O14 O 0.91316 0.07123 0.29672 1.00000
  O15 O 0.07123 0.29672 0.91316 1.00000
  O16 O 0.41248 0.79076 0.57367 1.00000
  O17 O 0.79076 0.57367 0.41248 1.00000
  O18 O 0.57367 0.41248 0.79076 1.00000
  O19 O 0.70328 0.08684 0.92877 1.00000
  O20 O 0.08684 0.92877 0.70328 1.00000
  O21 O 0.92877 0.70328 0.08684 1.00000
  O22 O 0.58752 0.20924 0.42633 1.00000
  O23 O 0.20924 0.42633 0.58752 1.00000
  O24 O 0.42633 0.58752 0.20924 1.00000

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