PmInS14

Alexandria ALEX

Alex-ID: agm013160791 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

PmInS14

Alex-ID

agm013160791

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,033.76

Å³

晶胞参数 a

8.3028

晶胞参数 b

10.0185

晶胞参数 c

13.9994

α 角

74.79

β 角

72.65

γ 角

71.11

组成

元素组成（原子分数）

组成信息

化学式

PmInS14

2.00 · 6.3%

28.00 · 87.5%

能量与稳定性

凸包上方能量

0.0729

eV/atom

形成能

-0.8382

eV/atom

校正后总能量

-157.4310

原始总能量

-138.8541

电子结构

间接带隙

0.0734

直接带隙

0.1105

费米能级态密度

8.8507

总磁矩

0.3934

μB

其他信息

原型 ID

ABC14_346_spg1

分解产物

PmS2 InS12

计算时间

2024-12-14 12:41:16.265339

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: agm013160791).

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 agm013160791
data_agm013160791
_cell_length_a     8.30283
_cell_length_b     10.01845
_cell_length_c     13.99943
_cell_angle_alpha  74.79198
_cell_angle_beta   72.64671
_cell_angle_gamma  71.11064
_cell_volume       1033.76336
_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 0.04192 0.55137 0.92303 1.00000
  Pm2 Pm 0.48015 0.54422 0.98105 1.00000
  In1 In 0.31537 0.05021 0.42331 1.00000
  In2 In 0.66178 0.93820 0.57709 1.00000
  S1 S 0.70831 0.46736 0.20445 1.00000
  S2 S 0.28349 0.52811 0.73376 1.00000
  S3 S 0.24675 0.75049 0.87791 1.00000
  S4 S 0.70507 0.30347 0.13968 1.00000
  S5 S 0.12960 0.57816 0.10670 1.00000
  S6 S 0.84907 0.38792 0.88354 1.00000
  S7 S 0.68387 0.72367 0.99063 1.00000
  S8 S 0.36742 0.32326 0.94882 1.00000
  S9 S 0.18284 0.77289 0.03090 1.00000
  S10 S 0.92314 0.27396 0.01626 1.00000
  S11 S 0.54964 0.65112 0.13832 1.00000
  S12 S 0.48398 0.41474 0.80375 1.00000
  S13 S 0.38524 0.30231 0.57479 1.00000
  S14 S 0.11534 0.85328 0.40842 1.00000
  S15 S 0.01013 0.93158 0.72084 1.00000
  S16 S 0.71051 0.80505 0.32542 1.00000
  S17 S 0.58953 0.67861 0.44839 1.00000
  S18 S 0.87134 0.09809 0.62127 1.00000
  S19 S 0.96603 0.03140 0.32304 1.00000
  S20 S 0.28918 0.16052 0.69622 1.00000
  S21 S 0.87333 0.78416 0.76516 1.00000
  S22 S 0.51177 0.95321 0.26614 1.00000
  S23 S 0.52454 0.17688 0.46114 1.00000
  S24 S 0.94801 0.75216 0.51417 1.00000
  S25 S 0.10967 0.17121 0.27545 1.00000
  S26 S 0.50361 0.01737 0.74375 1.00000
  S27 S 0.44360 0.81669 0.55034 1.00000
  S28 S 0.03576 0.20835 0.52623 1.00000

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