Ba2NdFeCu2O7

Alexandria ALEX

Alex-ID: agm011124472 · 空间群: Ima2 (#46)

Alexandria Database API

基础信息

化学式

Ba2NdFeCu2O7

Alex-ID

agm011124472

元素数

位点数

空间群

Ima2 (#46)

晶系

orthorhombic

体积

388.21

Å³

晶胞参数 a

13.0721

晶胞参数 b

13.0721

晶胞参数 c

13.0721

α 角

155.51

β 角

155.18

γ 角

35.15

组成

元素组成（原子分数）

组成信息

化学式

Ba2NdFeCu2O7

4.00 · 15.4%

2.00 · 7.7%

4.00 · 15.4%

14.00 · 53.8%

能量与稳定性

凸包上方能量

0.0113

eV/atom

形成能

-2.3149

eV/atom

校正后总能量

-180.4033

原始总能量

-165.1052

电子结构

间接带隙

0.0000

直接带隙

0.0041

费米能级态密度

5.9655

总磁矩

9.9802

μB

其他信息

原型 ID

ABC2D2E7_60_spg1

分解产物

Ba2Nd(CuO2)4 Ba6Nd2Fe4O15 BaNd2Fe2O7 Ba(FeO2)2 Ba(CuO)2

计算时间

2024-09-04 03:30:57.830505

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: agm011124472).

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 agm011124472
data_agm011124472
_cell_length_a     13.07213
_cell_length_b     13.07213
_cell_length_c     13.07213
_cell_angle_alpha  155.50888
_cell_angle_beta   155.18389
_cell_angle_gamma  35.14627
_cell_volume       388.21246
_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 0.14469 0.64518 0.48665 1.00000
  Ba2 Ba 0.85531 0.34196 0.50049 1.00000
  Ba3 Ba 0.65853 0.14518 0.50049 1.00000
  Ba4 Ba 0.34147 0.84196 0.48665 1.00000
  Nd1 Nd 0.00000 0.49421 0.49421 1.00000
  Nd2 Nd 0.50000 0.99421 0.49421 1.00000
  Fe1 Fe 0.31925 0.28385 0.10310 1.00000
  Fe2 Fe 0.68075 0.78385 0.96459 1.00000
  Cu1 Cu 0.06803 0.06156 0.99380 1.00000
  Cu2 Cu 0.93197 0.92577 0.99353 1.00000
  Cu3 Cu 0.56777 0.56156 0.99353 1.00000
  Cu4 Cu 0.43223 0.42577 0.99380 1.00000
  O1 O 0.62967 0.13129 0.26095 1.00000
  O2 O 0.37033 0.63129 0.50162 1.00000
  O3 O 0.31166 0.80540 0.99344 1.00000
  O4 O 0.68834 0.68178 0.49374 1.00000
  O5 O 0.31196 0.30540 0.49374 1.00000
  O6 O 0.68804 0.18178 0.99344 1.00000
  O7 O 0.81208 0.30568 0.99625 1.00000
  O8 O 0.18792 0.18417 0.49360 1.00000
  O9 O 0.80943 0.80568 0.49360 1.00000
  O10 O 0.19057 0.68417 0.99625 1.00000
  O11 O 0.71257 0.65712 0.01216 1.00000
  O12 O 0.28743 0.29959 0.94455 1.00000
  O13 O 0.14496 0.15712 0.94455 1.00000
  O14 O 0.85504 0.79959 0.01216 1.00000

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