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Ba13Er8Mn4Ru4O37

Alexandria ALEX

Alex-ID: agm010681024 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式
Ba13Er8Mn4Ru4O37
Alex-ID
agm010681024
元素数
5
位点数
66
空间群
I4/m (#87)
晶系
tetragonal
体积
1,027.38
ų
晶胞参数 a
13.6454
Å
晶胞参数 b
13.6454
Å
晶胞参数 c
18.8616
Å
α 角
46.29
°
β 角
133.71
°
γ 角
155.56
°

组成

元素组成（原子分数）
组成信息
化学式
Ba13Er8Mn4Ru4O37
Ba
13.00 · 19.7%
Er
8.00 · 12.1%
Mn
4.00 · 6.1%
Ru
4.00 · 6.1%
O
37.00 · 56.1%

能量与稳定性

凸包上方能量
0.0348
eV/atom
形成能
-2.9257
eV/atom
校正后总能量
-511.8268
eV
原始总能量
-479.1187
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
21.7857
总磁矩
28.0046
μB

其他信息

原型 ID

A4B4C8D13E37_0_spg87

分解产物

BaEr2O4 Ba2ErRuO6 Ba4Mn2O7 Er2O3 Ru

计算时间

2025-04-06 05:23:01.454604

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: agm010681024).

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 agm010681024
data_agm010681024
_cell_length_a     13.64544
_cell_length_b     13.64544
_cell_length_c     18.86162
_cell_angle_alpha  46.28578
_cell_angle_beta   133.71422
_cell_angle_gamma  155.56319
_cell_volume       1027.38009
_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
  Ba1 Ba 0.92459 0.07541 0.12831 1.00000
  Ba2 Ba 0.39291 0.60709 0.37744 1.00000
  Ba3 Ba 0.56326 0.43674 0.19965 1.00000
  Ba4 Ba 0.98452 0.01548 0.59162 1.00000
  Ba5 Ba 0.60709 0.39291 0.62256 1.00000
  Ba6 Ba 0.43674 0.56326 0.80035 1.00000
  Ba7 Ba 0.63637 0.36363 0.07311 1.00000
  Ba8 Ba 0.36363 0.63637 0.92689 1.00000
  Ba9 Ba 0.79627 0.20373 0.72084 1.00000
  Ba10 Ba 0.01548 0.98452 0.40838 1.00000
  Ba11 Ba 0.00000 0.00000 0.00000 1.00000
  Ba12 Ba 0.20373 0.79627 0.27916 1.00000
  Ba13 Ba 0.07541 0.92459 0.87169 1.00000
  Er1 Er 0.76134 0.23866 0.45465 1.00000
  Er2 Er 0.62101 0.37899 0.43655 1.00000
  Er3 Er 0.81554 0.18446 0.19452 1.00000
  Er4 Er 0.23866 0.76134 0.54535 1.00000
  Er5 Er 0.69332 0.30668 0.93199 1.00000
  Er6 Er 0.18446 0.81554 0.80548 1.00000
  Er7 Er 0.37899 0.62101 0.56345 1.00000
  Er8 Er 0.30668 0.69332 0.06801 1.00000
  Mn1 Mn 0.09886 0.90114 0.32271 1.00000
  Mn2 Mn 0.77614 0.22386 0.87498 1.00000
  Mn3 Mn 0.90114 0.09886 0.67729 1.00000
  Mn4 Mn 0.22386 0.77614 0.12502 1.00000
  Ru1 Ru 0.19844 0.80156 0.65947 1.00000
  Ru2 Ru 0.46102 0.53898 0.26256 1.00000
  Ru3 Ru 0.53898 0.46102 0.73744 1.00000
  Ru4 Ru 0.80156 0.19844 0.34053 1.00000
  O1 O 0.70062 0.29938 0.28447 1.00000
  O2 O 0.77339 0.70760 0.30342 1.00000
  O3 O 0.48471 0.51529 0.58713 1.00000
  O4 O 0.89760 0.10240 0.38228 1.00000
  O5 O 0.14629 0.36999 0.21728 1.00000
  O6 O 0.56521 0.92137 0.58659 1.00000
  O7 O 0.98895 0.53003 0.76235 1.00000
  O8 O 0.43479 0.07863 0.41341 1.00000
  O9 O 0.51529 0.48471 0.41287 1.00000
  O10 O 0.12296 0.87704 0.05936 1.00000
  O11 O 0.97861 0.50796 0.05726 1.00000
  O12 O 0.22661 0.29240 0.69658 1.00000
  O13 O 0.36999 0.14629 0.78272 1.00000
  O14 O 0.63001 0.85371 0.21728 1.00000
  O15 O 0.10240 0.89760 0.61772 1.00000
  O16 O 0.93639 0.06361 0.81343 1.00000
  O17 O 0.41272 0.07105 0.55900 1.00000
  O18 O 0.53003 0.98895 0.23765 1.00000
  O19 O 0.49204 0.02139 0.05726 1.00000
  O20 O 0.58728 0.92895 0.44100 1.00000
  O21 O 0.01105 0.46997 0.23765 1.00000
  O22 O 0.87704 0.12296 0.94064 1.00000
  O23 O 0.92895 0.58728 0.55900 1.00000
  O24 O 0.29938 0.70062 0.71553 1.00000
  O25 O 0.07863 0.43479 0.58659 1.00000
  O26 O 0.41618 0.58382 0.11678 1.00000
  O27 O 0.07105 0.41272 0.44100 1.00000
  O28 O 0.70760 0.77339 0.69658 1.00000
  O29 O 0.29240 0.22661 0.30342 1.00000
  O30 O 0.50796 0.97861 0.94274 1.00000
  O31 O 0.92137 0.56521 0.41341 1.00000
  O32 O 0.50000 0.50000 0.00000 1.00000
  O33 O 0.85371 0.63001 0.78272 1.00000
  O34 O 0.46997 0.01105 0.76235 1.00000
  O35 O 0.06361 0.93639 0.18657 1.00000
  O36 O 0.02139 0.49204 0.94274 1.00000
  O37 O 0.58382 0.41618 0.88322 1.00000
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