GdI3O11

Alexandria ALEX

Alex-ID: agm005242329 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

GdI3O11

Alex-ID

agm005242329

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

536.77

Å³

晶胞参数 a

7.1484

晶胞参数 b

7.9437

晶胞参数 c

10.7766

α 角

99.25

β 角

103.85

γ 角

110.33

组成

元素组成（原子分数）

组成信息

化学式

GdI3O11

2.00 · 6.7%

6.00 · 20.0%

22.00 · 73.3%

能量与稳定性

凸包上方能量

0.2528

eV/atom

形成能

-1.0186

eV/atom

校正后总能量

-177.1024

原始总能量

-161.6520

电子结构

间接带隙

0.6315

直接带隙

0.7127

费米能级态密度

-0.4723

总磁矩

-5.9077

μB

其他信息

原型 ID

AB3C11_20_spg2

分解产物

Gd(IO3)3 O2

计算时间

2023-05-14 13:52:03.668094

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: agm005242329).

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 agm005242329
data_agm005242329
_cell_length_a     7.14843
_cell_length_b     7.94367
_cell_length_c     10.77664
_cell_angle_alpha  99.25084
_cell_angle_beta   103.85299
_cell_angle_gamma  110.32859
_cell_volume       536.77273
_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
  Gd1 Gd 0.08712 0.91217 0.28790 1.00000
  Gd2 Gd 0.91288 0.08783 0.71210 1.00000
  I1 I 0.72012 0.14499 0.34473 1.00000
  I2 I 0.27988 0.85501 0.65527 1.00000
  I3 I 0.32715 0.36408 0.58595 1.00000
  I4 I 0.67285 0.63592 0.41405 1.00000
  I5 I 0.24704 0.23366 0.06425 1.00000
  I6 I 0.75296 0.76634 0.93575 1.00000
  O1 O 0.69524 0.08630 0.12304 1.00000
  O2 O 0.30476 0.91370 0.87696 1.00000
  O3 O 0.71236 0.07295 0.49892 1.00000
  O4 O 0.28764 0.92705 0.50108 1.00000
  O5 O 0.04848 0.11226 0.13915 1.00000
  O6 O 0.95152 0.88774 0.86085 1.00000
  O7 O 0.63882 0.41571 0.45810 1.00000
  O8 O 0.36118 0.58429 0.54190 1.00000
  O9 O 0.43106 0.05519 0.26216 1.00000
  O10 O 0.56894 0.94481 0.73784 1.00000
  O11 O 0.08403 0.28535 0.93013 1.00000
  O12 O 0.91597 0.71465 0.06987 1.00000
  O13 O 0.13159 0.20054 0.42580 1.00000
  O14 O 0.86841 0.79946 0.57420 1.00000
  O15 O 0.25433 0.07430 0.73048 1.00000
  O16 O 0.74567 0.92570 0.26952 1.00000
  O17 O 0.13329 0.36058 0.67122 1.00000
  O18 O 0.86671 0.63942 0.32878 1.00000
  O19 O 0.38557 0.46224 0.18095 1.00000
  O20 O 0.61443 0.53776 0.81905 1.00000
  O21 O 0.31463 0.75368 0.30864 1.00000
  O22 O 0.68537 0.24632 0.69136 1.00000

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