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Rb4Zr2AsO4F9

Alexandria ALEX

Alex-ID: agm010899210 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Rb4Zr2AsO4F9
Alex-ID
agm010899210
元素数
5
位点数
80
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,603.13
ų
晶胞参数 a
11.9846
Å
晶胞参数 b
6.3091
Å
晶胞参数 c
22.0030
Å
α 角
74.49
°
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
Rb4Zr2AsO4F9
Rb
16.00 · 20.0%
Zr
8.00 · 10.0%
As
4.00 · 5.0%
O
16.00 · 20.0%
F
36.00 · 45.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-3.2910
eV/atom
校正后总能量
-496.2150
eV
原始总能量
-484.9784
eV

电子结构

间接带隙
4.2735
eV
直接带隙
4.2922
eV
费米能级态密度
0.0000
总磁矩
0.5129
μB

其他信息

原型 ID

AB2C4D4E9_0_spg14

分解产物

Rb4Zr2AsO4F9

计算时间

2024-08-09 09:07:16.877588

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: agm010899210).

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 agm010899210
data_agm010899210
_cell_length_a     11.98464
_cell_length_b     6.30912
_cell_length_c     22.00298
_cell_angle_alpha  74.49172
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1603.12880
_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 0.54705 0.84159 0.16768 1.00000
  Rb2 Rb 0.95295 0.84159 0.66768 1.00000
  Rb3 Rb 0.76506 0.03963 0.48346 1.00000
  Rb4 Rb 0.23494 0.96037 0.51654 1.00000
  Rb5 Rb 0.25516 0.37411 0.13767 1.00000
  Rb6 Rb 0.26506 0.96037 0.01654 1.00000
  Rb7 Rb 0.95215 0.84766 0.15606 1.00000
  Rb8 Rb 0.54785 0.84766 0.65606 1.00000
  Rb9 Rb 0.74484 0.62589 0.86233 1.00000
  Rb10 Rb 0.45215 0.15234 0.34394 1.00000
  Rb11 Rb 0.04785 0.15234 0.84394 1.00000
  Rb12 Rb 0.04705 0.15841 0.33232 1.00000
  Rb13 Rb 0.75516 0.62589 0.36233 1.00000
  Rb14 Rb 0.73494 0.03963 0.98346 1.00000
  Rb15 Rb 0.24484 0.37411 0.63767 1.00000
  Rb16 Rb 0.45295 0.15841 0.83232 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.24781 0.78191 0.24322 1.00000
  Zr3 Zr 0.75219 0.21809 0.75678 1.00000
  Zr4 Zr 0.74781 0.21809 0.25678 1.00000
  Zr5 Zr 0.00000 0.50000 0.00000 1.00000
  Zr6 Zr 0.50000 0.50000 0.00000 1.00000
  Zr7 Zr 0.25219 0.78191 0.74322 1.00000
  Zr8 Zr 0.00000 0.50000 0.50000 1.00000
  As1 As 0.25318 0.55703 0.40741 1.00000
  As2 As 0.75318 0.44297 0.09259 1.00000
  As3 As 0.24682 0.55703 0.90741 1.00000
  As4 As 0.74682 0.44297 0.59259 1.00000
  O1 O 0.65922 0.40277 0.03689 1.00000
  O2 O 0.88033 0.35968 0.06953 1.00000
  O3 O 0.24899 0.30036 0.89892 1.00000
  O4 O 0.11967 0.64032 0.93047 1.00000
  O5 O 0.34078 0.59723 0.96311 1.00000
  O6 O 0.74899 0.69964 0.60108 1.00000
  O7 O 0.84078 0.40277 0.53689 1.00000
  O8 O 0.72031 0.24382 0.16153 1.00000
  O9 O 0.22031 0.75618 0.33847 1.00000
  O10 O 0.77969 0.24382 0.66153 1.00000
  O11 O 0.61967 0.35968 0.56953 1.00000
  O12 O 0.75101 0.69964 0.10108 1.00000
  O13 O 0.15922 0.59723 0.46311 1.00000
  O14 O 0.25101 0.30036 0.39892 1.00000
  O15 O 0.38033 0.64032 0.43047 1.00000
  O16 O 0.27969 0.75618 0.83847 1.00000
  F1 F 0.46405 0.65901 0.06743 1.00000
  F2 F 0.93196 0.77990 0.44140 1.00000
  F3 F 0.27223 0.82483 0.14773 1.00000
  F4 F 0.62729 0.44348 0.74258 1.00000
  F5 F 0.62791 0.97700 0.27967 1.00000
  F6 F 0.63662 0.97079 0.76542 1.00000
  F7 F 0.53595 0.34099 0.93257 1.00000
  F8 F 0.87271 0.44348 0.24258 1.00000
  F9 F 0.39201 0.25502 0.54364 1.00000
  F10 F 0.43196 0.22010 0.05860 1.00000
  F11 F 0.96405 0.34099 0.43257 1.00000
  F12 F 0.37271 0.55652 0.25742 1.00000
  F13 F 0.87209 0.97700 0.77967 1.00000
  F14 F 0.86338 0.97079 0.26542 1.00000
  F15 F 0.43547 0.68302 0.55637 1.00000
  F16 F 0.36614 0.54876 0.73679 1.00000
  F17 F 0.22777 0.82483 0.64773 1.00000
  F18 F 0.60799 0.74498 0.45636 1.00000
  F19 F 0.56453 0.31698 0.44363 1.00000
  F20 F 0.89201 0.74498 0.95636 1.00000
  F21 F 0.03595 0.65901 0.56743 1.00000
  F22 F 0.06804 0.22010 0.55860 1.00000
  F23 F 0.12729 0.55652 0.75742 1.00000
  F24 F 0.77223 0.17517 0.35227 1.00000
  F25 F 0.93547 0.31698 0.94363 1.00000
  F26 F 0.36338 0.02921 0.23458 1.00000
  F27 F 0.63386 0.45124 0.26321 1.00000
  F28 F 0.56804 0.77990 0.94140 1.00000
  F29 F 0.72777 0.17517 0.85227 1.00000
  F30 F 0.37209 0.02300 0.72033 1.00000
  F31 F 0.13386 0.54876 0.23679 1.00000
  F32 F 0.13662 0.02921 0.73458 1.00000
  F33 F 0.10799 0.25502 0.04364 1.00000
  F34 F 0.86614 0.45124 0.76321 1.00000
  F35 F 0.06453 0.68302 0.05637 1.00000
  F36 F 0.12791 0.02300 0.22033 1.00000
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