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Ba2NdFeO5

Alexandria ALEX

Alex-ID: agm005151201 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ba2NdFeO5
Alex-ID
agm005151201
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
322.59
ų
晶胞参数 a
3.6605
Å
晶胞参数 b
7.7500
Å
晶胞参数 c
11.7024
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.66
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2NdFeO5
Ba
4.00 · 22.2%
Nd
2.00 · 11.1%
Fe
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0652
eV/atom
形成能
-2.8480
eV/atom
校正后总能量
-135.0070
eV
原始总能量
-122.5181
eV

电子结构

间接带隙
2.4037
eV
直接带隙
2.5427
eV
费米能级态密度
0.0000
总磁矩
9.8514
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

Ba6Nd2Fe4O15 BaNd2O4 BaO

计算时间

2023-01-17 12:34:46.062483

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: agm005151201).

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 agm005151201
data_agm005151201
_cell_length_a     3.66046
_cell_length_b     7.75001
_cell_length_c     11.70240
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.65990
_cell_volume       322.59020
_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 0.85960 0.71920 0.83302 1.00000
  Ba2 Ba 0.10243 0.20487 0.67046 1.00000
  Ba3 Ba 0.14040 0.28080 0.33302 1.00000
  Ba4 Ba 0.89757 0.79513 0.17046 1.00000
  Nd1 Nd 0.79945 0.59891 0.53838 1.00000
  Nd2 Nd 0.20055 0.40109 0.03838 1.00000
  Fe1 Fe 0.54373 0.08746 0.92800 1.00000
  Fe2 Fe 0.45627 0.91254 0.42800 1.00000
  O1 O 0.34820 0.69640 0.00657 1.00000
  O2 O 0.66991 0.33981 0.90239 1.00000
  O3 O 0.49299 0.98599 0.78396 1.00000
  O4 O 0.28748 0.57496 0.66541 1.00000
  O5 O 0.96796 0.93593 0.49579 1.00000
  O6 O 0.65180 0.30360 0.50657 1.00000
  O7 O 0.33009 0.66019 0.40239 1.00000
  O8 O 0.50701 0.01401 0.28396 1.00000
  O9 O 0.71252 0.42504 0.16541 1.00000
  O10 O 0.03204 0.06407 0.99579 1.00000
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