K3Tb(PO4)2

Alexandria ALEX

Alex-ID: agm011644992 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

K3Tb(PO4)2

Alex-ID

agm011644992

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

432.80

Å³

晶胞参数 a

7.8797

晶胞参数 b

5.7257

晶胞参数 c

9.5996

α 角

90.00

β 角

92.15

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K3Tb(PO4)2

6.00 · 21.4%

2.00 · 7.1%

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

-2.9898

eV/atom

校正后总能量

-200.5616

原始总能量

-189.3249

电子结构

间接带隙

4.9209

直接带隙

4.9260

费米能级态密度

0.0000

总磁矩

0.1850

μB

其他信息

原型 ID

AB2C3D8_34_spg11

分解产物

K3Tb(PO4)2

计算时间

2025-01-06 20:23:55

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: agm011644992).

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 agm011644992
data_agm011644992
_cell_length_a     7.87968
_cell_length_b     5.72572
_cell_length_c     9.59958
_cell_angle_alpha  90.00000
_cell_angle_beta   92.14885
_cell_angle_gamma  90.00000
_cell_volume       432.79848
_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 0.27361 0.75000 0.91996 1.00000
  K2 K 0.72639 0.25000 0.08004 1.00000
  K3 K 0.81365 0.75000 0.57727 1.00000
  K4 K 0.18635 0.25000 0.42273 1.00000
  K5 K 0.00139 0.75000 0.20600 1.00000
  K6 K 0.99861 0.25000 0.79400 1.00000
  Tb1 Tb 0.52265 0.75000 0.26332 1.00000
  Tb2 Tb 0.47735 0.25000 0.73668 1.00000
  P1 P 0.28094 0.75000 0.57101 1.00000
  P2 P 0.71906 0.25000 0.42899 1.00000
  P3 P 0.26891 0.25000 0.09620 1.00000
  P4 P 0.73109 0.75000 0.90380 1.00000
  O1 O 0.44200 0.75000 0.48260 1.00000
  O2 O 0.55800 0.25000 0.51740 1.00000
  O3 O 0.12267 0.75000 0.47287 1.00000
  O4 O 0.87733 0.25000 0.52713 1.00000
  O5 O 0.28281 0.97117 0.66775 1.00000
  O6 O 0.71719 0.47117 0.33226 1.00000
  O7 O 0.71719 0.02883 0.33226 1.00000
  O8 O 0.28281 0.52883 0.66775 1.00000
  O9 O 0.34246 0.02675 0.17150 1.00000
  O10 O 0.65754 0.52675 0.82850 1.00000
  O11 O 0.65754 0.97325 0.82850 1.00000
  O12 O 0.34246 0.47325 0.17150 1.00000
  O13 O 0.32865 0.25000 0.94235 1.00000
  O14 O 0.67135 0.75000 0.05765 1.00000
  O15 O 0.07435 0.25000 0.10106 1.00000
  O16 O 0.92565 0.75000 0.89894 1.00000

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