Pm(SO3)3

Alexandria ALEX

Alex-ID: agm005996544 · 空间群: C222_1 (#20)

Alexandria Database API

基础信息

化学式

Pm(SO3)3

Alex-ID

agm005996544

元素数

位点数

空间群

C222_1 (#20)

晶系

orthorhombic

体积

391.23

Å³

晶胞参数 a

7.3734

晶胞参数 b

7.3734

晶胞参数 c

7.3329

α 角

90.00

β 角

90.00

γ 角

101.09

组成

元素组成（原子分数）

组成信息

化学式

Pm(SO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.1855

eV/atom

形成能

-2.2211

eV/atom

校正后总能量

-181.2629

原始总能量

-164.6409

电子结构

间接带隙

0.8066

直接带隙

0.9223

费米能级态密度

-0.1209

总磁矩

2.0000

μB

其他信息

原型 ID

AB3C9_392_spg20

分解产物

Pm2(SO4)3 SO2

计算时间

2023-08-10 06:50:45.862265

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: agm005996544).

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 agm005996544
data_agm005996544
_cell_length_a     7.37342
_cell_length_b     7.37341
_cell_length_c     7.33294
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.09133
_cell_volume       391.22525
_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
  Pm1 Pm 0.61358 0.61358 0.00000 1.00000
  Pm2 Pm 0.38642 0.38642 0.50000 1.00000
  S1 S 0.13186 0.77027 0.05153 1.00000
  S2 S 0.86814 0.22973 0.55153 1.00000
  S3 S 0.77027 0.13186 0.94847 1.00000
  S4 S 0.22973 0.86814 0.44847 1.00000
  S5 S 0.27471 0.27471 0.00000 1.00000
  S6 S 0.72529 0.72529 0.50000 1.00000
  O1 O 0.15438 0.91501 0.91968 1.00000
  O2 O 0.84562 0.08499 0.41968 1.00000
  O3 O 0.91501 0.15438 0.08032 1.00000
  O4 O 0.08499 0.84562 0.58032 1.00000
  O5 O 0.36263 0.38984 0.83287 1.00000
  O6 O 0.63737 0.61016 0.33287 1.00000
  O7 O 0.38984 0.36263 0.16713 1.00000
  O8 O 0.61016 0.63737 0.66713 1.00000
  O9 O 0.32920 0.71515 0.43696 1.00000
  O10 O 0.67080 0.28485 0.93696 1.00000
  O11 O 0.71515 0.32920 0.56304 1.00000
  O12 O 0.28485 0.67080 0.06304 1.00000
  O13 O 0.35390 0.05265 0.45463 1.00000
  O14 O 0.64610 0.94735 0.95463 1.00000
  O15 O 0.05265 0.35390 0.54537 1.00000
  O16 O 0.94735 0.64610 0.04537 1.00000
  O17 O 0.12349 0.87651 0.25000 1.00000
  O18 O 0.87651 0.12349 0.75000 1.00000

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