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Ba4Ca4Co3RhO15

Alexandria ALEX

Alex-ID: agm010993239 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式
Ba4Ca4Co3RhO15
Alex-ID
agm010993239
元素数
5
位点数
54
空间群
P6_3mc (#186)
晶系
hexagonal
体积
797.64
ų
晶胞参数 a
11.6473
Å
晶胞参数 b
11.6473
Å
晶胞参数 c
6.7893
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba4Ca4Co3RhO15
Ba
8.00 · 14.8%
Ca
8.00 · 14.8%
Co
6.00 · 11.1%
Rh
2.00 · 3.7%
O
30.00 · 55.6%

能量与稳定性

凸包上方能量
0.0036
eV/atom
形成能
-2.4567
eV/atom
校正后总能量
-370.2519
eV
原始总能量
-337.9392
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
12.5790
总磁矩
28.0834
μB

其他信息

原型 ID

AB3C4D4E15_0_spg186

分解产物

BaRhO3 Ba2CoO4 Co3O4 CaO

计算时间

2024-07-24 14:48:31.817851

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: agm010993239).

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 agm010993239
data_agm010993239
_cell_length_a     11.64728
_cell_length_b     11.64728
_cell_length_c     6.78934
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       797.64116
_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 0.33880 0.16940 0.65665 1.00000
  Ba2 Ba 0.16940 0.33880 0.15665 1.00000
  Ba3 Ba 0.16940 0.83060 0.15665 1.00000
  Ba4 Ba 0.83060 0.16940 0.65665 1.00000
  Ba5 Ba 0.66120 0.83060 0.15665 1.00000
  Ba6 Ba 0.83060 0.66120 0.65665 1.00000
  Ba7 Ba 0.33333 0.66667 0.83027 1.00000
  Ba8 Ba 0.66667 0.33333 0.33027 1.00000
  Ca1 Ca 0.00000 0.00000 0.85689 1.00000
  Ca2 Ca 0.52080 0.47920 0.99444 1.00000
  Ca3 Ca 0.47920 0.95841 0.49444 1.00000
  Ca4 Ca 0.52080 0.04159 0.99444 1.00000
  Ca5 Ca 0.95841 0.47920 0.99444 1.00000
  Ca6 Ca 0.00000 0.00000 0.35689 1.00000
  Ca7 Ca 0.04159 0.52080 0.49444 1.00000
  Ca8 Ca 0.47920 0.52080 0.49444 1.00000
  Co1 Co 0.64983 0.82492 0.66743 1.00000
  Co2 Co 0.82492 0.64983 0.16743 1.00000
  Co3 Co 0.82492 0.17508 0.16743 1.00000
  Co4 Co 0.17508 0.82492 0.66743 1.00000
  Co5 Co 0.17508 0.35017 0.66743 1.00000
  Co6 Co 0.35017 0.17508 0.16743 1.00000
  Rh1 Rh 0.33333 0.66667 0.31434 1.00000
  Rh2 Rh 0.66667 0.33333 0.81434 1.00000
  O1 O 0.82546 0.91273 0.59168 1.00000
  O2 O 0.91273 0.82546 0.09168 1.00000
  O3 O 0.91273 0.08727 0.09168 1.00000
  O4 O 0.08727 0.91273 0.59168 1.00000
  O5 O 0.08727 0.17454 0.59168 1.00000
  O6 O 0.17454 0.08727 0.09168 1.00000
  O7 O 0.60766 0.66976 0.79585 1.00000
  O8 O 0.33024 0.93790 0.79585 1.00000
  O9 O 0.06210 0.39234 0.79585 1.00000
  O10 O 0.93790 0.60766 0.29585 1.00000
  O11 O 0.39234 0.33024 0.29585 1.00000
  O12 O 0.66976 0.06210 0.29585 1.00000
  O13 O 0.60766 0.93790 0.79585 1.00000
  O14 O 0.66976 0.60766 0.29585 1.00000
  O15 O 0.93790 0.33024 0.29585 1.00000
  O16 O 0.06210 0.66976 0.79585 1.00000
  O17 O 0.33024 0.39234 0.79585 1.00000
  O18 O 0.39234 0.06210 0.29585 1.00000
  O19 O 0.50077 0.75039 0.48909 1.00000
  O20 O 0.75039 0.50077 0.98909 1.00000
  O21 O 0.75039 0.24961 0.98909 1.00000
  O22 O 0.24961 0.75039 0.48909 1.00000
  O23 O 0.24961 0.49923 0.48909 1.00000
  O24 O 0.49923 0.24961 0.98909 1.00000
  O25 O 0.82837 0.41418 0.65618 1.00000
  O26 O 0.41418 0.82837 0.15618 1.00000
  O27 O 0.41418 0.58582 0.15618 1.00000
  O28 O 0.58582 0.41418 0.65618 1.00000
  O29 O 0.58582 0.17163 0.65618 1.00000
  O30 O 0.17163 0.58582 0.15618 1.00000
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