ScH4I3O11

Alexandria ALEX

Alex-ID: agm006715313 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

ScH4I3O11

Alex-ID

agm006715313

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

483.29

Å³

晶胞参数 a

7.6142

晶胞参数 b

7.4063

晶胞参数 c

9.3056

α 角

78.44

β 角

84.36

γ 角

70.14

组成

元素组成（原子分数）

组成信息

化学式

ScH4I3O11

2.00 · 5.3%

8.00 · 21.1%

6.00 · 15.8%

22.00 · 57.9%

能量与稳定性

凸包上方能量

0.0252

eV/atom

形成能

-1.3866

eV/atom

校正后总能量

-209.6548

原始总能量

-194.2045

电子结构

间接带隙

3.5951

直接带隙

3.5951

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D11_10_spg2

分解产物

Sc(IO3)3 H2O

计算时间

2025-01-21 00:16:47

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: agm006715313).

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 agm006715313
data_agm006715313
_cell_length_a     7.61423
_cell_length_b     7.40634
_cell_length_c     9.30563
_cell_angle_alpha  78.44179
_cell_angle_beta   84.36262
_cell_angle_gamma  70.13742
_cell_volume       483.29168
_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
  Sc1 Sc 0.79336 0.35280 0.31985 1.00000
  Sc2 Sc 0.20664 0.64720 0.68015 1.00000
  H1 H 0.67264 0.44894 0.03524 1.00000
  H2 H 0.32736 0.55106 0.96476 1.00000
  H3 H 0.60648 0.26486 0.09390 1.00000
  H4 H 0.39352 0.73514 0.90610 1.00000
  H5 H 0.96713 0.93956 0.37301 1.00000
  H6 H 0.03287 0.06044 0.62699 1.00000
  H7 H 0.80694 0.97931 0.25788 1.00000
  H8 H 0.19306 0.02069 0.74212 1.00000
  I1 I 0.59105 0.17067 0.67945 1.00000
  I2 I 0.40895 0.82933 0.32055 1.00000
  I3 I 0.78078 0.60281 0.62090 1.00000
  I4 I 0.21922 0.39719 0.37910 1.00000
  I5 I 0.82348 0.75512 0.01468 1.00000
  I6 I 0.17652 0.24488 0.98532 1.00000
  O1 O 0.77408 0.23991 0.55413 1.00000
  O2 O 0.22592 0.76009 0.44587 1.00000
  O3 O 0.47401 0.42615 0.70465 1.00000
  O4 O 0.52599 0.57385 0.29535 1.00000
  O5 O 0.73012 0.08468 0.84237 1.00000
  O6 O 0.26988 0.91532 0.15763 1.00000
  O7 O 0.83352 0.58673 0.42400 1.00000
  O8 O 0.16648 0.41327 0.57600 1.00000
  O9 O 0.54891 0.78302 0.59630 1.00000
  O10 O 0.45109 0.21698 0.40370 1.00000
  O11 O 0.90729 0.77132 0.63556 1.00000
  O12 O 0.09271 0.22868 0.36444 1.00000
  O13 O 0.92266 0.52109 0.14722 1.00000
  O14 O 0.07734 0.47891 0.85278 1.00000
  O15 O 0.65694 0.68240 0.93109 1.00000
  O16 O 0.34306 0.31760 0.06891 1.00000
  O17 O 0.68172 0.89971 0.14944 1.00000
  O18 O 0.31828 0.10029 0.85056 1.00000
  O19 O 0.70401 0.32131 0.10344 1.00000
  O20 O 0.29599 0.67869 0.89656 1.00000
  O21 O 0.86621 0.04077 0.31584 1.00000
  O22 O 0.13379 0.95923 0.68416 1.00000

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