KTb(PO3)4

Alexandria ALEX

Alex-ID: agm018464007 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

KTb(PO3)4

Alex-ID

agm018464007

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

605.00

Å³

晶胞参数 a

6.7747

晶胞参数 b

6.7747

晶胞参数 c

14.0431

α 角

90.00

β 角

90.00

γ 角

110.17

组成

元素组成（原子分数）

组成信息

化学式

KTb(PO3)4

2.00 · 5.6%

8.00 · 22.2%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0383

eV/atom

形成能

-2.8946

eV/atom

校正后总能量

-277.9496

原始总能量

-261.0946

电子结构

间接带隙

5.2348

直接带隙

5.2812

费米能级态密度

0.0000

总磁矩

0.2715

μB

其他信息

原型 ID

ABC4D12_145_spg36

分解产物

Tb(PO3)3 KPO3

计算时间

2024-12-31 18:07:54

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: agm018464007).

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 agm018464007
data_agm018464007
_cell_length_a     6.77474
_cell_length_b     6.77474
_cell_length_c     14.04310
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.17276
_cell_volume       604.99950
_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 0.28747 0.71253 0.56685 1.00000
  K2 K 0.71253 0.28747 0.06685 1.00000
  Tb1 Tb 0.12850 0.87150 0.26686 1.00000
  Tb2 Tb 0.87150 0.12850 0.76686 1.00000
  P1 P 0.36526 0.25194 0.45505 1.00000
  P2 P 0.78727 0.58833 0.66552 1.00000
  P3 P 0.25194 0.36526 0.95505 1.00000
  P4 P 0.58833 0.78727 0.16552 1.00000
  P5 P 0.21273 0.41167 0.16552 1.00000
  P6 P 0.74806 0.63474 0.45505 1.00000
  P7 P 0.41167 0.21273 0.66552 1.00000
  P8 P 0.63474 0.74806 0.95505 1.00000
  O1 O 0.90170 0.46399 0.71594 1.00000
  O2 O 0.77773 0.62963 0.97307 1.00000
  O3 O 0.82108 0.80878 0.69640 1.00000
  O4 O 0.62963 0.77773 0.47307 1.00000
  O5 O 0.58042 0.84722 0.05530 1.00000
  O6 O 0.69467 0.93337 0.88840 1.00000
  O7 O 0.93337 0.69467 0.38840 1.00000
  O8 O 0.22227 0.37037 0.47307 1.00000
  O9 O 0.30533 0.06663 0.38840 1.00000
  O10 O 0.15278 0.41958 0.05530 1.00000
  O11 O 0.84722 0.58042 0.55530 1.00000
  O12 O 0.80878 0.82108 0.19640 1.00000
  O13 O 0.59940 0.40060 0.42246 1.00000
  O14 O 0.37037 0.22227 0.97307 1.00000
  O15 O 0.06663 0.30533 0.88840 1.00000
  O16 O 0.19122 0.17892 0.69640 1.00000
  O17 O 0.53428 0.46572 0.66912 1.00000
  O18 O 0.09830 0.53601 0.21594 1.00000
  O19 O 0.53601 0.09830 0.71594 1.00000
  O20 O 0.46572 0.53428 0.16912 1.00000
  O21 O 0.40060 0.59940 0.92246 1.00000
  O22 O 0.41958 0.15278 0.55530 1.00000
  O23 O 0.46399 0.90170 0.21594 1.00000
  O24 O 0.17892 0.19122 0.19640 1.00000

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