Rb2Mg4Fe2Ge4O15

Alexandria ALEX

Alex-ID: agm010164916 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式

Rb2Mg4Fe2Ge4O15

Alex-ID

agm010164916

元素数

位点数

空间群

Imm2 (#44)

晶系

orthorhombic

体积

417.64

Å³

晶胞参数 a

9.8456

晶胞参数 b

9.8456

晶胞参数 c

9.8456

α 角

147.88

β 角

123.59

γ 角

66.41

组成

元素组成（原子分数）

组成信息

化学式

Rb2Mg4Fe2Ge4O15

2.00 · 7.4%

4.00 · 14.8%

2.00 · 7.4%

4.00 · 14.8%

15.00 · 55.6%

能量与稳定性

凸包上方能量

0.0186

eV/atom

形成能

-2.3686

eV/atom

校正后总能量

-182.0328

原始总能量

-166.0324

电子结构

间接带隙

1.4827

直接带隙

1.4827

费米能级态密度

-0.0003

总磁矩

8.0000

μB

其他信息

原型 ID

A2B2C4D4E15_2_spg44

分解产物

Rb2GeO3 Mg2GeO4 MgFeGeO4

计算时间

2024-11-17 13:03:18.171722

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: agm010164916).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010164916
data_agm010164916
_cell_length_a     9.84561
_cell_length_b     9.84561
_cell_length_c     9.84561
_cell_angle_alpha  147.88248
_cell_angle_beta   123.58562
_cell_angle_gamma  66.41296
_cell_volume       417.63526
_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 0.11685 0.04128 0.92443 1.00000
  Rb2 Rb 0.88315 0.80758 0.92443 1.00000
  Mg1 Mg 0.11811 0.34227 0.84925 1.00000
  Mg2 Mg 0.49302 0.34227 0.22416 1.00000
  Mg3 Mg 0.50698 0.73114 0.84925 1.00000
  Mg4 Mg 0.88189 0.73114 0.22416 1.00000
  Fe1 Fe 0.34345 0.87036 0.21381 1.00000
  Fe2 Fe 0.65655 0.87036 0.52691 1.00000
  Ge1 Ge 0.81753 0.42793 0.24546 1.00000
  Ge2 Ge 0.18247 0.42793 0.61039 1.00000
  Ge3 Ge 0.69111 0.21100 0.51988 1.00000
  Ge4 Ge 0.30889 0.82877 0.51988 1.00000
  O1 O 0.00000 0.53436 0.53436 1.00000
  O2 O 0.81465 0.11108 0.92573 1.00000
  O3 O 0.18535 0.11108 0.29643 1.00000
  O4 O 0.71111 0.55641 0.84529 1.00000
  O5 O 0.28889 0.13418 0.84529 1.00000
  O6 O 0.41315 0.87144 0.45829 1.00000
  O7 O 0.58685 0.04515 0.45829 1.00000
  O8 O 0.65682 0.50415 0.32520 1.00000
  O9 O 0.17895 0.50415 0.84733 1.00000
  O10 O 0.34318 0.66839 0.84733 1.00000
  O11 O 0.82105 0.66839 0.32520 1.00000
  O12 O 0.10599 0.64449 0.22562 1.00000
  O13 O 0.58113 0.11963 0.22562 1.00000
  O14 O 0.41887 0.64449 0.53850 1.00000
  O15 O 0.89401 0.11963 0.53850 1.00000

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