K3Ho(PS4)2

Alexandria ALEX

Alex-ID: agm011663453 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K3Ho(PS4)2

Alex-ID

agm011663453

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,541.30

Å³

晶胞参数 a

9.7033

晶胞参数 b

16.9017

晶胞参数 c

9.4219

α 角

90.00

β 角

94.07

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K3Ho(PS4)2

12.00 · 21.4%

4.00 · 7.1%

8.00 · 14.3%

32.00 · 57.1%

能量与稳定性

凸包上方能量

0.0033

eV/atom

形成能

-1.4398

eV/atom

校正后总能量

-287.5264

原始总能量

-266.2956

电子结构

间接带隙

2.7403

直接带隙

2.7403

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D8_78_spg14

分解产物

K3Ho(PS4)2

计算时间

2024-11-30 23:49:02.707951

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: agm011663453).

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 agm011663453
data_agm011663453
_cell_length_a     9.70328
_cell_length_b     16.90166
_cell_length_c     9.42186
_cell_angle_alpha  90.00000
_cell_angle_beta   94.06928
_cell_angle_gamma  90.00000
_cell_volume       1541.30466
_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 0.87463 0.28524 0.87028 1.00000
  K2 K 0.62537 0.78524 0.12972 1.00000
  K3 K 0.12537 0.71476 0.12972 1.00000
  K4 K 0.37463 0.21476 0.87028 1.00000
  K5 K 0.85513 0.21215 0.38928 1.00000
  K6 K 0.64487 0.71215 0.61072 1.00000
  K7 K 0.14487 0.78785 0.61072 1.00000
  K8 K 0.35513 0.28785 0.38928 1.00000
  K9 K 0.99331 0.45675 0.26886 1.00000
  K10 K 0.50669 0.95675 0.73114 1.00000
  K11 K 0.00669 0.54325 0.73114 1.00000
  K12 K 0.49331 0.04325 0.26886 1.00000
  Ho1 Ho 0.99140 0.01427 0.76185 1.00000
  Ho2 Ho 0.50860 0.51427 0.23815 1.00000
  Ho3 Ho 0.00860 0.98573 0.23815 1.00000
  Ho4 Ho 0.49140 0.48573 0.76185 1.00000
  P1 P 0.73214 0.59050 0.00349 1.00000
  P2 P 0.76786 0.09050 0.99651 1.00000
  P3 P 0.26786 0.40950 0.99651 1.00000
  P4 P 0.23214 0.90950 0.00349 1.00000
  P5 P 0.71187 0.40300 0.52568 1.00000
  P6 P 0.78813 0.90300 0.47432 1.00000
  P7 P 0.28813 0.59700 0.47432 1.00000
  P8 P 0.21187 0.09700 0.52568 1.00000
  S1 S 0.83679 0.67965 0.91418 1.00000
  S2 S 0.66321 0.17965 0.08582 1.00000
  S3 S 0.16321 0.32035 0.08582 1.00000
  S4 S 0.33679 0.82035 0.91418 1.00000
  S5 S 0.73609 0.08997 0.77842 1.00000
  S6 S 0.76391 0.58997 0.22158 1.00000
  S7 S 0.26391 0.91003 0.22158 1.00000
  S8 S 0.23609 0.41003 0.77842 1.00000
  S9 S 0.76595 0.48196 0.91463 1.00000
  S10 S 0.73405 0.98196 0.08537 1.00000
  S11 S 0.23405 0.51804 0.08537 1.00000
  S12 S 0.26595 0.01804 0.91463 1.00000
  S13 S 0.51920 0.60530 0.97769 1.00000
  S14 S 0.98080 0.10530 0.02231 1.00000
  S15 S 0.48080 0.39470 0.02231 1.00000
  S16 S 0.01920 0.89470 0.97769 1.00000
  S17 S 0.91355 0.37538 0.56685 1.00000
  S18 S 0.58645 0.87538 0.43315 1.00000
  S19 S 0.08645 0.62462 0.43315 1.00000
  S20 S 0.41355 0.12462 0.56685 1.00000
  S21 S 0.59191 0.34421 0.66445 1.00000
  S22 S 0.90809 0.84421 0.33555 1.00000
  S23 S 0.40809 0.65579 0.33555 1.00000
  S24 S 0.09191 0.15579 0.66445 1.00000
  S25 S 0.64620 0.37317 0.31954 1.00000
  S26 S 0.85380 0.87317 0.68046 1.00000
  S27 S 0.35380 0.62683 0.68046 1.00000
  S28 S 0.14620 0.12683 0.31954 1.00000
  S29 S 0.82878 0.02325 0.45850 1.00000
  S30 S 0.67122 0.52325 0.54150 1.00000
  S31 S 0.17122 0.97675 0.54150 1.00000
  S32 S 0.32878 0.47675 0.45850 1.00000

获取直接链接