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MnAl8Fe3(Ge5O18)2

Alexandria ALEX

Alex-ID: agm010946293 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式
MnAl8Fe3(Ge5O18)2
Alex-ID
agm010946293
元素数
5
位点数
58
空间群
C2 (#5)
晶系
monoclinic
体积
898.91
ų
晶胞参数 a
10.3541
Å
晶胞参数 b
10.3541
Å
晶胞参数 c
9.7416
Å
α 角
89.80
°
β 角
90.20
°
γ 角
59.40
°

组成

元素组成（原子分数）
组成信息
化学式
MnAl8Fe3(Ge5O18)2
Mn
1.00 · 1.7%
Al
8.00 · 13.8%
Fe
3.00 · 5.2%
Ge
10.00 · 17.2%
O
36.00 · 62.1%

能量与稳定性

凸包上方能量
0.0132
eV/atom
形成能
-2.5260
eV/atom
校正后总能量
-435.6986
eV
原始总能量
-400.5364
eV

电子结构

间接带隙
2.5580
eV
直接带隙
2.5598
eV
费米能级态密度
0.0000
总磁矩
7.0000
μB

其他信息

原型 ID

AB3C8D10E36_0_spg5

分解产物

MnFe(GeO3)2 Al2GeO5 Fe2GeO4 GeO2

计算时间

2024-12-18 18:39:40.190090

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: agm010946293).

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 agm010946293
data_agm010946293
_cell_length_a     10.35405
_cell_length_b     10.35405
_cell_length_c     9.74163
_cell_angle_alpha  89.80486
_cell_angle_beta   90.19514
_cell_angle_gamma  59.40025
_cell_volume       898.90983
_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
  Mn1 Mn 0.33306 0.33306 0.50000 1.00000
  Al1 Al 0.36851 0.73420 0.74984 1.00000
  Al2 Al 0.63314 0.26501 0.75119 1.00000
  Al3 Al 0.26501 0.63314 0.24881 1.00000
  Al4 Al 0.73420 0.36851 0.25016 1.00000
  Al5 Al 0.49290 0.00239 0.99966 1.00000
  Al6 Al 0.00239 0.49290 0.00034 1.00000
  Al7 Al 0.50802 0.99460 0.50019 1.00000
  Al8 Al 0.99460 0.50802 0.49981 1.00000
  Fe1 Fe 0.33693 0.33693 0.00000 1.00000
  Fe2 Fe 0.66708 0.66708 0.00000 1.00000
  Fe3 Fe 0.66309 0.66309 0.50000 1.00000
  Ge1 Ge 0.50191 0.50191 0.00000 1.00000
  Ge2 Ge 0.49934 0.49934 0.50000 1.00000
  Ge3 Ge 0.89255 0.37583 0.74519 1.00000
  Ge4 Ge 0.10707 0.62463 0.75552 1.00000
  Ge5 Ge 0.62463 0.10707 0.24448 1.00000
  Ge6 Ge 0.37583 0.89255 0.25481 1.00000
  Ge7 Ge 0.27000 0.10338 0.74523 1.00000
  Ge8 Ge 0.72939 0.89518 0.75537 1.00000
  Ge9 Ge 0.89518 0.72939 0.24463 1.00000
  Ge10 Ge 0.10338 0.27000 0.25477 1.00000
  O1 O 0.30034 0.92455 0.74623 1.00000
  O2 O 0.68755 0.07782 0.75441 1.00000
  O3 O 0.07782 0.68755 0.24559 1.00000
  O4 O 0.92455 0.30034 0.25377 1.00000
  O5 O 0.13704 0.34416 0.10387 1.00000
  O6 O 0.86441 0.64182 0.10104 1.00000
  O7 O 0.64182 0.86441 0.89896 1.00000
  O8 O 0.34416 0.13704 0.89613 1.00000
  O9 O 0.85905 0.65641 0.39534 1.00000
  O10 O 0.13023 0.36067 0.39759 1.00000
  O11 O 0.36067 0.13023 0.60241 1.00000
  O12 O 0.65641 0.85905 0.60466 1.00000
  O13 O 0.08205 0.24125 0.72283 1.00000
  O14 O 0.92148 0.77090 0.77501 1.00000
  O15 O 0.77090 0.92148 0.22499 1.00000
  O16 O 0.24125 0.08205 0.27717 1.00000
  O17 O 0.50444 0.13926 0.10052 1.00000
  O18 O 0.48163 0.86912 0.10501 1.00000
  O19 O 0.86912 0.48163 0.89499 1.00000
  O20 O 0.13926 0.50444 0.89948 1.00000
  O21 O 0.49744 0.85725 0.39878 1.00000
  O22 O 0.52072 0.12717 0.39499 1.00000
  O23 O 0.12717 0.52072 0.60501 1.00000
  O24 O 0.85725 0.49744 0.60122 1.00000
  O25 O 0.77735 0.30326 0.74500 1.00000
  O26 O 0.23259 0.68465 0.75590 1.00000
  O27 O 0.68465 0.23259 0.24410 1.00000
  O28 O 0.30326 0.77735 0.25500 1.00000
  O29 O 0.65083 0.48746 0.10267 1.00000
  O30 O 0.35202 0.51939 0.10092 1.00000
  O31 O 0.51939 0.35202 0.89908 1.00000
  O32 O 0.48746 0.65083 0.89733 1.00000
  O33 O 0.35049 0.51593 0.39665 1.00000
  O34 O 0.64867 0.48325 0.39825 1.00000
  O35 O 0.48325 0.64867 0.60175 1.00000
  O36 O 0.51593 0.35049 0.60335 1.00000
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