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Sm3As2IO7

Alexandria ALEX

Alex-ID: agm020015037 · 空间群: P4_2nm (#102)

Alexandria Database API

基础信息

化学式
Sm3As2IO7
Alex-ID
agm020015037
元素数
4
位点数
52
空间群
P4_2nm (#102)
晶系
tetragonal
体积
917.90
ų
晶胞参数 a
5.6352
Å
晶胞参数 b
12.7604
Å
晶胞参数 c
12.7650
Å
α 角
89.99
°
β 角
89.99
°
γ 角
89.99
°

组成

元素组成（原子分数）
组成信息
化学式
Sm3As2IO7
Sm
12.00 · 23.1%
As
8.00 · 15.4%
I
4.00 · 7.7%
O
28.00 · 53.8%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.8821
eV/atom
校正后总能量
-388.7241
eV
原始总能量
-369.0599
eV

电子结构

间接带隙
2.9716
eV
直接带隙
2.9716
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D7_18_spg136

分解产物

SmIO Sm2As4O9 Sm2O3

计算时间

2024-12-20 06:33:49

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: agm020015037).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm020015037
data_agm020015037
_cell_length_a     5.63520
_cell_length_b     12.76043
_cell_length_c     12.76501
_cell_angle_alpha  89.99181
_cell_angle_beta   89.99151
_cell_angle_gamma  89.98775
_cell_volume       917.90022
_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
  Sm1 Sm 0.49974 0.76370 0.23630 1.00000
  Sm2 Sm 0.49977 0.23623 0.76373 1.00000
  Sm3 Sm 0.99972 0.73631 0.73630 1.00000
  Sm4 Sm 0.99967 0.26375 0.26375 1.00000
  Sm5 Sm 0.54591 0.04529 0.36420 1.00000
  Sm6 Sm 0.54593 0.95480 0.63579 1.00000
  Sm7 Sm 0.04634 0.45475 0.86413 1.00000
  Sm8 Sm 0.04623 0.54517 0.13576 1.00000
  Sm9 Sm 0.54634 0.36409 0.04513 1.00000
  Sm10 Sm 0.54625 0.63583 0.95474 1.00000
  Sm11 Sm 0.04590 0.86418 0.45469 1.00000
  Sm12 Sm 0.04600 0.13587 0.54522 1.00000
  As1 As 0.49471 0.70911 0.53107 1.00000
  As2 As 0.49483 0.29102 0.46906 1.00000
  As3 As 0.99492 0.79092 0.03113 1.00000
  As4 As 0.99520 0.20898 0.96900 1.00000
  As5 As 0.49510 0.53106 0.70910 1.00000
  As6 As 0.49495 0.46886 0.29083 1.00000
  As7 As 0.99468 0.03111 0.79091 1.00000
  As8 As 0.99481 0.96901 0.20916 1.00000
  I1 I 0.45320 0.11967 0.11981 1.00000
  I2 I 0.45270 0.88029 0.88024 1.00000
  I3 I 0.95319 0.38034 0.61974 1.00000
  I4 I 0.95263 0.61976 0.38017 1.00000
  O1 O 0.79109 0.00005 0.50000 1.00000
  O2 O 0.29148 0.49994 0.99995 1.00000
  O3 O 0.29107 0.00001 0.49995 1.00000
  O4 O 0.79148 0.49996 0.99991 1.00000
  O5 O 0.44117 0.78240 0.41429 1.00000
  O6 O 0.44149 0.21756 0.58575 1.00000
  O7 O 0.94136 0.71773 0.91431 1.00000
  O8 O 0.94161 0.28235 0.08572 1.00000
  O9 O 0.44173 0.41426 0.78242 1.00000
  O10 O 0.44124 0.58571 0.21766 1.00000
  O11 O 0.94106 0.91429 0.71770 1.00000
  O12 O 0.94164 0.08572 0.28263 1.00000
  O13 O 0.74577 0.78262 0.58455 1.00000
  O14 O 0.74572 0.21748 0.41541 1.00000
  O15 O 0.24591 0.71731 0.08458 1.00000
  O16 O 0.24607 0.28257 0.91541 1.00000
  O17 O 0.27466 0.21186 0.39557 1.00000
  O18 O 0.27468 0.78838 0.60454 1.00000
  O19 O 0.77496 0.28809 0.89548 1.00000
  O20 O 0.77480 0.71164 0.10454 1.00000
  O21 O 0.74600 0.58461 0.78262 1.00000
  O22 O 0.74594 0.41546 0.21719 1.00000
  O23 O 0.24566 0.08457 0.71732 1.00000
  O24 O 0.24574 0.91535 0.28262 1.00000
  O25 O 0.27487 0.39540 0.21164 1.00000
  O26 O 0.27485 0.60452 0.78827 1.00000
  O27 O 0.77462 0.89551 0.28832 1.00000
  O28 O 0.77463 0.10456 0.71168 1.00000
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