Ir(SeBr3)3

Alexandria ALEX

Alex-ID: agm003282995 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ir(SeBr3)3

Alex-ID

agm003282995

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,942.52

Å³

晶胞参数 a

8.6044

晶胞参数 b

14.4245

晶胞参数 c

15.7746

α 角

90.00

β 角

97.18

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ir(SeBr3)3

4.00 · 7.7%

12.00 · 23.1%

36.00 · 69.2%

能量与稳定性

凸包上方能量

0.0162

eV/atom

形成能

-0.1897

eV/atom

校正后总能量

-147.4205

原始总能量

-147.4205

电子结构

间接带隙

1.4744

直接带隙

1.4793

费米能级态密度

-0.0014

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_40_spg14

分解产物

Ir(SeBr3)3

计算时间

2022-05-31 18:19:13.403641

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: agm003282995).

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 agm003282995
data_agm003282995
_cell_length_a     8.60442
_cell_length_b     14.42447
_cell_length_c     15.77462
_cell_angle_alpha  90.00000
_cell_angle_beta   97.17585
_cell_angle_gamma  90.00000
_cell_volume       1942.51906
_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
  Ir1 Ir 0.43269 0.25739 0.16845 1.00000
  Ir2 Ir 0.93269 0.24261 0.66845 1.00000
  Ir3 Ir 0.56731 0.74261 0.83155 1.00000
  Ir4 Ir 0.06731 0.75739 0.33155 1.00000
  Se1 Se 0.60861 0.31171 0.29455 1.00000
  Se2 Se 0.10861 0.18829 0.79455 1.00000
  Se3 Se 0.39139 0.68829 0.70545 1.00000
  Se4 Se 0.89139 0.81171 0.20545 1.00000
  Se5 Se 0.38530 0.40868 0.10929 1.00000
  Se6 Se 0.88530 0.09132 0.60929 1.00000
  Se7 Se 0.61470 0.59132 0.89071 1.00000
  Se8 Se 0.11470 0.90868 0.39071 1.00000
  Se9 Se 0.26785 0.18283 0.04990 1.00000
  Se10 Se 0.76785 0.31717 0.54990 1.00000
  Se11 Se 0.73215 0.81717 0.95010 1.00000
  Se12 Se 0.23215 0.68283 0.45010 1.00000
  Br1 Br 0.61983 0.24333 0.05547 1.00000
  Br2 Br 0.11983 0.25667 0.55547 1.00000
  Br3 Br 0.38017 0.75667 0.94453 1.00000
  Br4 Br 0.88017 0.74333 0.44453 1.00000
  Br5 Br 0.55895 0.11564 0.24566 1.00000
  Br6 Br 0.05895 0.38436 0.74566 1.00000
  Br7 Br 0.44105 0.88436 0.75434 1.00000
  Br8 Br 0.94105 0.61564 0.25434 1.00000
  Br9 Br 0.25125 0.26645 0.28119 1.00000
  Br10 Br 0.75125 0.23355 0.78119 1.00000
  Br11 Br 0.74875 0.73355 0.71881 1.00000
  Br12 Br 0.24875 0.76645 0.21881 1.00000
  Br13 Br 0.87595 0.30578 0.26934 1.00000
  Br14 Br 0.37595 0.19422 0.76934 1.00000
  Br15 Br 0.12405 0.69422 0.73066 1.00000
  Br16 Br 0.62405 0.80578 0.23066 1.00000
  Br17 Br 0.57974 0.47679 0.29958 1.00000
  Br18 Br 0.07974 0.02321 0.79958 1.00000
  Br19 Br 0.42026 0.52321 0.70042 1.00000
  Br20 Br 0.92026 0.97679 0.20042 1.00000
  Br21 Br 0.26334 0.39322 0.96372 1.00000
  Br22 Br 0.76334 0.10678 0.46372 1.00000
  Br23 Br 0.73666 0.60678 0.03628 1.00000
  Br24 Br 0.23666 0.89322 0.53628 1.00000
  Br25 Br 0.17910 0.49070 0.16477 1.00000
  Br26 Br 0.67910 0.00930 0.66477 1.00000
  Br27 Br 0.82090 0.50930 0.83523 1.00000
  Br28 Br 0.32090 0.99070 0.33523 1.00000
  Br29 Br 0.99936 0.19929 0.07067 1.00000
  Br30 Br 0.49936 0.30071 0.57067 1.00000
  Br31 Br 0.00064 0.80071 0.92933 1.00000
  Br32 Br 0.50064 0.69929 0.42933 1.00000
  Br33 Br 0.29924 0.02090 0.06571 1.00000
  Br34 Br 0.79924 0.47910 0.56571 1.00000
  Br35 Br 0.70076 0.97910 0.93429 1.00000
  Br36 Br 0.20076 0.52090 0.43429 1.00000

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