K3Tb2(PO4)3

Alexandria ALEX

Alex-ID: agm016721680 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式

K3Tb2(PO4)3

Alex-ID

agm016721680

元素数

位点数

空间群

R-3c (#167)

晶系

trigonal

体积

643.09

Å³

晶胞参数 a

9.6649

晶胞参数 b

9.6649

晶胞参数 c

9.6649

α 角

60.33

β 角

60.33

γ 角

60.33

组成

元素组成（原子分数）

组成信息

化学式

K3Tb2(PO4)3

6.00 · 15.0%

4.00 · 10.0%

6.00 · 15.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0088

eV/atom

形成能

-3.1351

eV/atom

校正后总能量

-302.0018

原始总能量

-285.1469

电子结构

间接带隙

5.0169

直接带隙

5.0186

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C3D12_3_spg148

分解产物

K3Tb(PO4)2 TbPO4

计算时间

2024-09-22 03:49:07.657361

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: agm016721680).

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 agm016721680
data_agm016721680
_cell_length_a     9.66485
_cell_length_b     9.66485
_cell_length_c     9.66485
_cell_angle_alpha  60.32669
_cell_angle_beta   60.32669
_cell_angle_gamma  60.32669
_cell_volume       643.08630
_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 0.39304 0.75000 0.10696 1.00000
  K2 K 0.10696 0.39304 0.75000 1.00000
  K3 K 0.89304 0.60696 0.25000 1.00000
  K4 K 0.75000 0.10696 0.39304 1.00000
  K5 K 0.25000 0.89304 0.60696 1.00000
  K6 K 0.60696 0.25000 0.89304 1.00000
  Tb1 Tb 0.84974 0.84974 0.84974 1.00000
  Tb2 Tb 0.65026 0.65026 0.65026 1.00000
  Tb3 Tb 0.15026 0.15026 0.15026 1.00000
  Tb4 Tb 0.34974 0.34974 0.34974 1.00000
  P1 P 0.25000 0.54539 0.95461 1.00000
  P2 P 0.95461 0.25000 0.54539 1.00000
  P3 P 0.54539 0.95461 0.25000 1.00000
  P4 P 0.75000 0.45461 0.04539 1.00000
  P5 P 0.45461 0.04539 0.75000 1.00000
  P6 P 0.04539 0.75000 0.45461 1.00000
  O1 O 0.88086 0.73403 0.48044 1.00000
  O2 O 0.42305 0.19883 0.59083 1.00000
  O3 O 0.38086 0.98044 0.23403 1.00000
  O4 O 0.40917 0.57695 0.80117 1.00000
  O5 O 0.90917 0.30117 0.07695 1.00000
  O6 O 0.07695 0.90917 0.30117 1.00000
  O7 O 0.09083 0.69883 0.92305 1.00000
  O8 O 0.11914 0.26597 0.51956 1.00000
  O9 O 0.61914 0.01956 0.76597 1.00000
  O10 O 0.57695 0.80117 0.40917 1.00000
  O11 O 0.76597 0.61914 0.01956 1.00000
  O12 O 0.51956 0.11914 0.26597 1.00000
  O13 O 0.30117 0.07695 0.90917 1.00000
  O14 O 0.26597 0.51956 0.11914 1.00000
  O15 O 0.19883 0.59083 0.42305 1.00000
  O16 O 0.73403 0.48044 0.88086 1.00000
  O17 O 0.69883 0.92305 0.09083 1.00000
  O18 O 0.92305 0.09083 0.69883 1.00000
  O19 O 0.48044 0.88086 0.73403 1.00000
  O20 O 0.01956 0.76597 0.61914 1.00000
  O21 O 0.59083 0.42305 0.19883 1.00000
  O22 O 0.80117 0.40917 0.57695 1.00000
  O23 O 0.23403 0.38086 0.98044 1.00000
  O24 O 0.98044 0.23403 0.38086 1.00000

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