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Rb4Re2Cl10O

Alexandria ALEX

Alex-ID: agm020073848 · 空间群: Pbca (#61)

Alexandria Database API

基础信息

化学式
Rb4Re2Cl10O
Alex-ID
agm020073848
元素数
4
位点数
68
空间群
Pbca (#61)
晶系
orthorhombic
体积
2,051.11
ų
晶胞参数 a
12.0903
Å
晶胞参数 b
12.3600
Å
晶胞参数 c
13.7256
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
Rb4Re2Cl10O
Rb
16.00 · 23.5%
Re
8.00 · 11.8%
Cl
40.00 · 58.8%
O
4.00 · 5.9%

能量与稳定性

凸包上方能量
0.0349
eV/atom
形成能
-1.7466
eV/atom
校正后总能量
-303.8186
eV
原始总能量
-301.0095
eV

电子结构

间接带隙
0.3959
eV
直接带隙
0.3979
eV
费米能级态密度
4.2042
总磁矩
8.0485
μB

其他信息

原型 ID

AB2C4D10_16_spg61

分解产物

Rb2ReCl6 RbCl ReO3 Re

计算时间

2025-02-11 02:08:10.909164

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: agm020073848).

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 agm020073848
data_agm020073848
_cell_length_a     12.09029
_cell_length_b     12.36004
_cell_length_c     13.72560
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2051.10580
_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 0.72649 0.59979 0.63441 1.00000
  Rb2 Rb 0.77351 0.09979 0.36559 1.00000
  Rb3 Rb 0.22649 0.40021 0.86559 1.00000
  Rb4 Rb 0.27351 0.90021 0.13441 1.00000
  Rb5 Rb 0.27351 0.40021 0.36559 1.00000
  Rb6 Rb 0.22649 0.90021 0.63441 1.00000
  Rb7 Rb 0.77351 0.59979 0.13441 1.00000
  Rb8 Rb 0.72649 0.09979 0.86559 1.00000
  Rb9 Rb 0.97694 0.74161 0.84448 1.00000
  Rb10 Rb 0.52306 0.24161 0.15552 1.00000
  Rb11 Rb 0.47694 0.25839 0.65552 1.00000
  Rb12 Rb 0.02306 0.75839 0.34448 1.00000
  Rb13 Rb 0.02306 0.25839 0.15552 1.00000
  Rb14 Rb 0.47694 0.75839 0.84448 1.00000
  Rb15 Rb 0.52306 0.74161 0.34448 1.00000
  Rb16 Rb 0.97694 0.24161 0.65552 1.00000
  Re1 Re 0.58736 0.93720 0.59480 1.00000
  Re2 Re 0.91264 0.43720 0.40520 1.00000
  Re3 Re 0.08736 0.06280 0.90520 1.00000
  Re4 Re 0.41264 0.56280 0.09480 1.00000
  Re5 Re 0.41264 0.06280 0.40520 1.00000
  Re6 Re 0.08736 0.56280 0.59480 1.00000
  Re7 Re 0.91264 0.93720 0.09480 1.00000
  Re8 Re 0.58736 0.43720 0.90520 1.00000
  Cl1 Cl 0.69932 0.85487 0.72293 1.00000
  Cl2 Cl 0.80068 0.35487 0.27707 1.00000
  Cl3 Cl 0.19932 0.14513 0.77707 1.00000
  Cl4 Cl 0.30068 0.64513 0.22293 1.00000
  Cl5 Cl 0.30068 0.14513 0.27707 1.00000
  Cl6 Cl 0.19932 0.64513 0.72293 1.00000
  Cl7 Cl 0.80068 0.85487 0.22293 1.00000
  Cl8 Cl 0.69932 0.35487 0.77707 1.00000
  Cl9 Cl 0.98505 0.73039 0.59097 1.00000
  Cl10 Cl 0.51495 0.23039 0.40903 1.00000
  Cl11 Cl 0.48505 0.26961 0.90903 1.00000
  Cl12 Cl 0.01495 0.76961 0.09097 1.00000
  Cl13 Cl 0.01495 0.26961 0.40903 1.00000
  Cl14 Cl 0.48505 0.76961 0.59097 1.00000
  Cl15 Cl 0.51495 0.73039 0.09097 1.00000
  Cl16 Cl 0.98505 0.23039 0.90903 1.00000
  Cl17 Cl 0.78438 0.86467 0.98063 1.00000
  Cl18 Cl 0.71562 0.36467 0.01937 1.00000
  Cl19 Cl 0.28438 0.13533 0.51937 1.00000
  Cl20 Cl 0.21562 0.63533 0.48063 1.00000
  Cl21 Cl 0.21562 0.13533 0.01937 1.00000
  Cl22 Cl 0.28438 0.63533 0.98063 1.00000
  Cl23 Cl 0.71562 0.86467 0.48063 1.00000
  Cl24 Cl 0.78438 0.36467 0.51937 1.00000
  Cl25 Cl 0.97106 0.99962 0.77382 1.00000
  Cl26 Cl 0.52894 0.49962 0.22618 1.00000
  Cl27 Cl 0.47106 0.00038 0.72618 1.00000
  Cl28 Cl 0.02894 0.50038 0.27382 1.00000
  Cl29 Cl 0.02894 0.00038 0.22618 1.00000
  Cl30 Cl 0.47106 0.50038 0.77382 1.00000
  Cl31 Cl 0.52894 0.99962 0.27382 1.00000
  Cl32 Cl 0.97106 0.49962 0.72618 1.00000
  Cl33 Cl 0.70047 0.59628 0.88865 1.00000
  Cl34 Cl 0.79953 0.09628 0.11135 1.00000
  Cl35 Cl 0.20047 0.40372 0.61135 1.00000
  Cl36 Cl 0.29953 0.90372 0.38865 1.00000
  Cl37 Cl 0.29953 0.40372 0.11135 1.00000
  Cl38 Cl 0.20047 0.90372 0.88865 1.00000
  Cl39 Cl 0.79953 0.59628 0.38865 1.00000
  Cl40 Cl 0.70047 0.09628 0.61135 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.50000 0.50000 0.00000 1.00000
  O3 O 0.50000 0.00000 0.50000 1.00000
  O4 O 0.00000 0.50000 0.50000 1.00000
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