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Ba4Nd4Ni3RhO15

Alexandria ALEX

Alex-ID: agm010987635 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式
Ba4Nd4Ni3RhO15
Alex-ID
agm010987635
元素数
5
位点数
54
空间群
P6_3mc (#186)
晶系
hexagonal
体积
833.41
ų
晶胞参数 a
11.8823
Å
晶胞参数 b
11.8823
Å
晶胞参数 c
6.8159
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
Ba4Nd4Ni3RhO15
Ba
8.00 · 14.8%
Nd
8.00 · 14.8%
Ni
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
0.0379
eV/atom
形成能
-2.5904
eV/atom
校正后总能量
-391.5972
eV
原始总能量
-357.5445
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
21.4665
总磁矩
14.1570
μB

其他信息

原型 ID

AB3C4D4E15_0_spg186

分解产物

BaNd2NiO5 Ba3Nd2Ni2RhO10

计算时间

2025-04-01 03:27:06

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: agm010987635).

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 agm010987635
data_agm010987635
_cell_length_a     11.88235
_cell_length_b     11.88235
_cell_length_c     6.81591
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       833.41003
_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 0.17293 0.34587 0.64902 1.00000
  Ba2 Ba 0.82707 0.17293 0.14902 1.00000
  Ba3 Ba 0.34587 0.17293 0.14902 1.00000
  Ba4 Ba 0.65413 0.82707 0.64902 1.00000
  Ba5 Ba 0.82707 0.65413 0.14902 1.00000
  Ba6 Ba 0.17293 0.82707 0.64902 1.00000
  Ba7 Ba 0.66667 0.33333 0.83491 1.00000
  Ba8 Ba 0.33333 0.66667 0.33491 1.00000
  Nd1 Nd 0.00000 0.00000 0.86453 1.00000
  Nd2 Nd 0.04715 0.52358 0.99474 1.00000
  Nd3 Nd 0.52358 0.47642 0.49474 1.00000
  Nd4 Nd 0.47642 0.52358 0.99474 1.00000
  Nd5 Nd 0.47642 0.95285 0.99474 1.00000
  Nd6 Nd 0.00000 0.00000 0.36453 1.00000
  Nd7 Nd 0.52358 0.04715 0.49474 1.00000
  Nd8 Nd 0.95285 0.47642 0.49474 1.00000
  Ni1 Ni 0.82676 0.65353 0.66610 1.00000
  Ni2 Ni 0.17324 0.82676 0.16610 1.00000
  Ni3 Ni 0.65353 0.82676 0.16610 1.00000
  Ni4 Ni 0.34647 0.17324 0.66610 1.00000
  Ni5 Ni 0.82676 0.17324 0.66610 1.00000
  Ni6 Ni 0.17324 0.34647 0.16610 1.00000
  Rh1 Rh 0.66667 0.33333 0.31176 1.00000
  Rh2 Rh 0.33333 0.66667 0.81176 1.00000
  O1 O 0.91771 0.83543 0.60583 1.00000
  O2 O 0.08229 0.91771 0.10583 1.00000
  O3 O 0.83543 0.91771 0.10583 1.00000
  O4 O 0.16457 0.08229 0.60583 1.00000
  O5 O 0.91771 0.08229 0.60583 1.00000
  O6 O 0.08229 0.16457 0.10583 1.00000
  O7 O 0.94225 0.60469 0.79455 1.00000
  O8 O 0.39531 0.33756 0.79455 1.00000
  O9 O 0.66244 0.05775 0.79455 1.00000
  O10 O 0.33756 0.94225 0.29455 1.00000
  O11 O 0.05775 0.39531 0.29455 1.00000
  O12 O 0.60469 0.66244 0.29455 1.00000
  O13 O 0.66244 0.60469 0.79455 1.00000
  O14 O 0.05775 0.66244 0.29455 1.00000
  O15 O 0.60469 0.94225 0.29455 1.00000
  O16 O 0.39531 0.05775 0.79455 1.00000
  O17 O 0.94225 0.33756 0.79455 1.00000
  O18 O 0.33756 0.39531 0.29455 1.00000
  O19 O 0.74840 0.49679 0.48492 1.00000
  O20 O 0.25160 0.74840 0.98492 1.00000
  O21 O 0.49679 0.74840 0.98492 1.00000
  O22 O 0.50321 0.25160 0.48492 1.00000
  O23 O 0.74840 0.25160 0.48492 1.00000
  O24 O 0.25160 0.50321 0.98492 1.00000
  O25 O 0.41622 0.83244 0.65375 1.00000
  O26 O 0.58378 0.41622 0.15375 1.00000
  O27 O 0.83244 0.41622 0.15375 1.00000
  O28 O 0.16756 0.58378 0.65375 1.00000
  O29 O 0.41622 0.58378 0.65375 1.00000
  O30 O 0.58378 0.16756 0.15375 1.00000
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