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Rb3Mn3P3O10F7

Alexandria ALEX

Alex-ID: agm005274277 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式
Rb3Mn3P3O10F7
Alex-ID
agm005274277
元素数
5
位点数
52
空间群
Cc (#9)
晶系
monoclinic
体积
786.19
ų
晶胞参数 a
8.9061
Å
晶胞参数 b
8.9061
Å
晶胞参数 c
12.4684
Å
α 角
69.60
°
β 角
69.60
°
γ 角
60.30
°

组成

元素组成（原子分数）
组成信息
化学式
Rb3Mn3P3O10F7
Rb
6.00 · 11.5%
Mn
6.00 · 11.5%
P
6.00 · 11.5%
O
20.00 · 38.5%
F
14.00 · 26.9%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.7467
eV/atom
校正后总能量
-355.1633
eV
原始总能量
-331.0324
eV

电子结构

间接带隙
0.7753
eV
直接带隙
0.7753
eV
费米能级态密度
-0.3448
总磁矩
23.9391
μB

其他信息

原型 ID

A3B3C3D7E10_0_spg9

分解产物

Rb3Mn3P3O10F7

计算时间

2024-10-14 13:51:56

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: agm005274277).

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 agm005274277
data_agm005274277
_cell_length_a     8.90614
_cell_length_b     8.90614
_cell_length_c     12.46836
_cell_angle_alpha  69.59813
_cell_angle_beta   69.59813
_cell_angle_gamma  60.30469
_cell_volume       786.19180
_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 0.45481 0.90038 0.07175 1.00000
  Rb2 Rb 0.90038 0.45481 0.57175 1.00000
  Rb3 Rb 0.06816 0.69320 0.06514 1.00000
  Rb4 Rb 0.69320 0.06816 0.56514 1.00000
  Rb5 Rb 0.84676 0.27978 0.07475 1.00000
  Rb6 Rb 0.27978 0.84676 0.57475 1.00000
  Mn1 Mn 0.11966 0.22689 0.30139 1.00000
  Mn2 Mn 0.22689 0.11966 0.80139 1.00000
  Mn3 Mn 0.38123 0.45869 0.31424 1.00000
  Mn4 Mn 0.45869 0.38123 0.81424 1.00000
  Mn5 Mn 0.62136 0.96297 0.30354 1.00000
  Mn6 Mn 0.96297 0.62136 0.80354 1.00000
  P1 P 0.43737 0.28652 0.10682 1.00000
  P2 P 0.28652 0.43737 0.60682 1.00000
  P3 P 0.05069 0.88794 0.28350 1.00000
  P4 P 0.88794 0.05069 0.78350 1.00000
  P5 P 0.71114 0.55387 0.29552 1.00000
  P6 P 0.55387 0.71114 0.79552 1.00000
  O1 O 0.58550 0.10190 0.14638 1.00000
  O2 O 0.10190 0.58550 0.64638 1.00000
  O3 O 0.25389 0.28053 0.14399 1.00000
  O4 O 0.28053 0.25389 0.64399 1.00000
  O5 O 0.43019 0.42947 0.15504 1.00000
  O6 O 0.42947 0.43019 0.65504 1.00000
  O7 O 0.48545 0.34080 0.97255 1.00000
  O8 O 0.34080 0.48545 0.47255 1.00000
  O9 O 0.90991 0.44912 0.25489 1.00000
  O10 O 0.44912 0.90991 0.75489 1.00000
  O11 O 0.06394 0.06391 0.24614 1.00000
  O12 O 0.06391 0.06394 0.74614 1.00000
  O13 O 0.89772 0.90056 0.24682 1.00000
  O14 O 0.90056 0.89772 0.74682 1.00000
  O15 O 0.65559 0.75288 0.25501 1.00000
  O16 O 0.75288 0.65559 0.75501 1.00000
  O17 O 0.60311 0.49459 0.26161 1.00000
  O18 O 0.49459 0.60311 0.76161 1.00000
  O19 O 0.22577 0.73370 0.25090 1.00000
  O20 O 0.73370 0.22577 0.75090 1.00000
  F1 F 0.99467 0.18118 0.45465 1.00000
  F2 F 0.18118 0.99467 0.95465 1.00000
  F3 F 0.18812 0.39677 0.35761 1.00000
  F4 F 0.39677 0.18812 0.85761 1.00000
  F5 F 0.66995 0.51024 0.43459 1.00000
  F6 F 0.51024 0.66995 0.93459 1.00000
  F7 F 0.56127 0.17257 0.35293 1.00000
  F8 F 0.17257 0.56127 0.85293 1.00000
  F9 F 0.63798 0.83529 0.45676 1.00000
  F10 F 0.83529 0.63798 0.95676 1.00000
  F11 F 0.00120 0.84566 0.42494 1.00000
  F12 F 0.84566 0.00120 0.92494 1.00000
  F13 F 0.33480 0.03485 0.34556 1.00000
  F14 F 0.03485 0.33480 0.84556 1.00000
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