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Rb4Ir2Br10O

Alexandria ALEX

Alex-ID: agm020001355 · 空间群: Pbca (#61)

Alexandria Database API

基础信息

化学式
Rb4Ir2Br10O
Alex-ID
agm020001355
元素数
4
位点数
68
空间群
Pbca (#61)
晶系
orthorhombic
体积
2,347.26
ų
晶胞参数 a
12.8907
Å
晶胞参数 b
12.8226
Å
晶胞参数 c
14.2007
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Rb4Ir2Br10O
Rb
16.00 · 23.5%
Ir
8.00 · 11.8%
Br
40.00 · 58.8%
O
4.00 · 5.9%

能量与稳定性

凸包上方能量
0.0261
eV/atom
形成能
-1.0348
eV/atom
校正后总能量
-243.4819
eV
原始总能量
-240.6727
eV

电子结构

间接带隙
0.7357
eV
直接带隙
0.7357
eV
费米能级态密度
-1.6684
总磁矩
7.9897
μB

其他信息

原型 ID

AB2C4D10_16_spg61

分解产物

Rb2IrBr6 RbBr IrO2

计算时间

2025-01-28 08:54:10

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: agm020001355).

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 agm020001355
data_agm020001355
_cell_length_a     12.89071
_cell_length_b     12.82260
_cell_length_c     14.20065
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2347.25971
_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
  Rb1 Rb 0.39315 0.77149 0.36823 1.00000
  Rb2 Rb 0.26165 0.97666 0.65224 1.00000
  Rb3 Rb 0.39315 0.72851 0.86823 1.00000
  Rb4 Rb 0.76165 0.52334 0.34776 1.00000
  Rb5 Rb 0.10685 0.27149 0.36823 1.00000
  Rb6 Rb 0.26165 0.52334 0.15224 1.00000
  Rb7 Rb 0.60685 0.22851 0.63177 1.00000
  Rb8 Rb 0.89315 0.72851 0.63177 1.00000
  Rb9 Rb 0.10685 0.22851 0.86823 1.00000
  Rb10 Rb 0.89315 0.77149 0.13177 1.00000
  Rb11 Rb 0.76165 0.97666 0.84776 1.00000
  Rb12 Rb 0.23835 0.02334 0.15224 1.00000
  Rb13 Rb 0.73835 0.02334 0.34776 1.00000
  Rb14 Rb 0.60685 0.27149 0.13177 1.00000
  Rb15 Rb 0.23835 0.47666 0.65224 1.00000
  Rb16 Rb 0.73835 0.47666 0.84776 1.00000
  Ir1 Ir 0.06043 0.91448 0.40284 1.00000
  Ir2 Ir 0.43957 0.41448 0.40284 1.00000
  Ir3 Ir 0.93957 0.08552 0.59716 1.00000
  Ir4 Ir 0.43957 0.08552 0.90284 1.00000
  Ir5 Ir 0.93957 0.41448 0.09716 1.00000
  Ir6 Ir 0.06043 0.58552 0.90284 1.00000
  Ir7 Ir 0.56043 0.91448 0.09716 1.00000
  Ir8 Ir 0.56043 0.58552 0.59716 1.00000
  Br1 Br 0.49569 0.46494 0.72618 1.00000
  Br2 Br 0.22973 0.01537 0.40692 1.00000
  Br3 Br 0.86692 0.28569 0.98006 1.00000
  Br4 Br 0.72973 0.01537 0.09308 1.00000
  Br5 Br 0.63308 0.78569 0.98006 1.00000
  Br6 Br 0.77027 0.98463 0.59308 1.00000
  Br7 Br 0.39663 0.80604 0.10971 1.00000
  Br8 Br 0.36692 0.21431 0.01994 1.00000
  Br9 Br 0.13571 0.69567 0.77505 1.00000
  Br10 Br 0.60337 0.19396 0.89029 1.00000
  Br11 Br 0.63571 0.69567 0.72495 1.00000
  Br12 Br 0.13571 0.80433 0.27505 1.00000
  Br13 Br 0.77027 0.51537 0.09308 1.00000
  Br14 Br 0.36429 0.30433 0.27505 1.00000
  Br15 Br 0.13308 0.78569 0.51994 1.00000
  Br16 Br 0.50431 0.53506 0.27382 1.00000
  Br17 Br 0.39663 0.69396 0.60971 1.00000
  Br18 Br 0.86429 0.30433 0.22495 1.00000
  Br19 Br 0.89663 0.80604 0.39029 1.00000
  Br20 Br 0.10337 0.30604 0.10971 1.00000
  Br21 Br 0.86429 0.19567 0.72495 1.00000
  Br22 Br 0.99569 0.46494 0.77382 1.00000
  Br23 Br 0.27027 0.98463 0.90692 1.00000
  Br24 Br 0.72973 0.48463 0.59308 1.00000
  Br25 Br 0.00431 0.96494 0.72618 1.00000
  Br26 Br 0.36692 0.28569 0.51994 1.00000
  Br27 Br 0.00431 0.53506 0.22618 1.00000
  Br28 Br 0.63571 0.80433 0.22495 1.00000
  Br29 Br 0.63308 0.71431 0.48006 1.00000
  Br30 Br 0.86692 0.21431 0.48006 1.00000
  Br31 Br 0.60337 0.30604 0.39029 1.00000
  Br32 Br 0.13308 0.71431 0.01994 1.00000
  Br33 Br 0.27027 0.51537 0.40692 1.00000
  Br34 Br 0.50431 0.96494 0.77382 1.00000
  Br35 Br 0.49569 0.03506 0.22618 1.00000
  Br36 Br 0.89663 0.69396 0.89029 1.00000
  Br37 Br 0.36429 0.19567 0.77505 1.00000
  Br38 Br 0.99569 0.03506 0.27382 1.00000
  Br39 Br 0.22973 0.48463 0.90692 1.00000
  Br40 Br 0.10337 0.19396 0.60971 1.00000
  O1 O 0.50000 0.00000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
  O3 O 0.00000 0.50000 0.00000 1.00000
  O4 O 0.50000 0.50000 0.50000 1.00000
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