Th(PO3)4

Alexandria ALEX

Alex-ID: agm005221333 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Th(PO3)4

Alex-ID

agm005221333

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

947.42

Å³

晶胞参数 a

8.3852

晶胞参数 b

8.9336

晶胞参数 c

14.8919

α 角

78.45

β 角

74.57

γ 角

62.20

组成

元素组成（原子分数）

组成信息

化学式

Th(PO3)4

4.00 · 5.9%

16.00 · 23.5%

48.00 · 70.6%

能量与稳定性

凸包上方能量

0.0023

eV/atom

形成能

-2.9938

eV/atom

校正后总能量

-557.8184

原始总能量

-524.1084

电子结构

间接带隙

5.2231

直接带隙

5.2480

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C12_39_spg2

分解产物

Th(PO3)4

计算时间

2023-01-01 22:41:50.909678

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: agm005221333).

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 agm005221333
data_agm005221333
_cell_length_a     8.38524
_cell_length_b     8.93360
_cell_length_c     14.89192
_cell_angle_alpha  78.44816
_cell_angle_beta   74.56616
_cell_angle_gamma  62.20041
_cell_volume       947.42010
_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
  Th1 Th 0.62598 0.66859 0.61025 1.00000
  Th2 Th 0.37402 0.33141 0.38975 1.00000
  Th3 Th 0.90292 0.84139 0.88889 1.00000
  Th4 Th 0.09708 0.15861 0.11111 1.00000
  P1 P 0.24572 0.01437 0.74265 1.00000
  P2 P 0.75428 0.98563 0.25735 1.00000
  P3 P 0.29842 0.47023 0.74775 1.00000
  P4 P 0.70158 0.52977 0.25225 1.00000
  P5 P 0.60491 0.86511 0.13280 1.00000
  P6 P 0.39509 0.13489 0.86720 1.00000
  P7 P 0.88608 0.64671 0.36095 1.00000
  P8 P 0.11392 0.35329 0.63905 1.00000
  P9 P 0.87798 0.91655 0.63045 1.00000
  P10 P 0.12202 0.08345 0.36955 1.00000
  P11 P 0.26242 0.72602 0.01906 1.00000
  P12 P 0.73758 0.27398 0.98094 1.00000
  P13 P 0.62635 0.62108 0.87677 1.00000
  P14 P 0.37365 0.37892 0.12323 1.00000
  P15 P 0.23755 0.74837 0.49360 1.00000
  P16 P 0.76245 0.25163 0.50640 1.00000
  O1 O 0.77735 0.64547 0.89825 1.00000
  O2 O 0.22265 0.35453 0.10175 1.00000
  O3 O 0.34606 0.57208 0.09604 1.00000
  O4 O 0.65394 0.42792 0.90396 1.00000
  O5 O 0.79084 0.70818 0.45610 1.00000
  O6 O 0.20916 0.29182 0.54390 1.00000
  O7 O 0.86288 0.09648 0.57830 1.00000
  O8 O 0.13712 0.90352 0.42170 1.00000
  O9 O 0.74482 0.87048 0.60692 1.00000
  O10 O 0.25518 0.12952 0.39308 1.00000
  O11 O 0.90551 0.79939 0.28729 1.00000
  O12 O 0.09449 0.20061 0.71271 1.00000
  O13 O 0.62412 0.94442 0.21485 1.00000
  O14 O 0.37588 0.05558 0.78515 1.00000
  O15 O 0.40689 0.30587 0.81310 1.00000
  O16 O 0.59311 0.69413 0.18690 1.00000
  O17 O 0.42029 0.97977 0.10938 1.00000
  O18 O 0.57971 0.02023 0.89062 1.00000
  O19 O 0.77147 0.82211 0.05523 1.00000
  O20 O 0.22853 0.17789 0.94477 1.00000
  O21 O 0.15188 0.68706 0.97089 1.00000
  O22 O 0.84812 0.31294 0.02911 1.00000
  O23 O 0.36315 0.92435 0.65664 1.00000
  O24 O 0.63685 0.07565 0.34336 1.00000
  O25 O 0.59229 0.66827 0.77926 1.00000
  O26 O 0.40771 0.33173 0.22074 1.00000
  O27 O 0.40830 0.74696 0.50785 1.00000
  O28 O 0.59170 0.25304 0.49215 1.00000
  O29 O 0.07455 0.50115 0.34983 1.00000
  O30 O 0.92545 0.49885 0.65017 1.00000
  O31 O 0.14442 0.93076 0.81517 1.00000
  O32 O 0.85558 0.06924 0.18483 1.00000
  O33 O 0.86748 0.92436 0.73158 1.00000
  O34 O 0.13252 0.07564 0.26842 1.00000
  O35 O 0.43897 0.52994 0.69162 1.00000
  O36 O 0.56103 0.47006 0.30838 1.00000
  O37 O 0.25220 0.59294 0.46156 1.00000
  O38 O 0.74780 0.40706 0.53844 1.00000
  O39 O 0.74648 0.60906 0.32441 1.00000
  O40 O 0.25352 0.39094 0.67559 1.00000
  O41 O 0.08739 0.79052 0.58997 1.00000
  O42 O 0.91261 0.20948 0.41003 1.00000
  O43 O 0.44298 0.72758 0.94859 1.00000
  O44 O 0.55702 0.27242 0.05141 1.00000
  O45 O 0.17104 0.88735 0.06561 1.00000
  O46 O 0.82896 0.11265 0.93439 1.00000
  O47 O 0.12716 0.59397 0.80354 1.00000
  O48 O 0.87284 0.40603 0.19646 1.00000

获取直接链接