Sr2Nd2FeCuO8

Alexandria ALEX

Alex-ID: agm011209286 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Sr2Nd2FeCuO8

Alex-ID

agm011209286

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

795.90

Å³

晶胞参数 a

5.6936

晶胞参数 b

10.3810

晶胞参数 c

13.4657

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sr2Nd2FeCuO8

8.00 · 14.3%

4.00 · 7.1%

32.00 · 57.1%

能量与稳定性

凸包上方能量

0.0737

eV/atom

形成能

-2.7196

eV/atom

校正后总能量

-413.1454

原始总能量

-379.7401

电子结构

间接带隙

0.2792

直接带隙

0.3016

费米能级态密度

2.9800

总磁矩

20.0739

μB

其他信息

原型 ID

ABC2D2E8_9_spg62

分解产物

Sr12Fe8O25 Sr(CuO2)2 Nd3FeO6 Sr2CuO3 Nd2O3

计算时间

2024-06-24 11:38:21.190219

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: agm011209286).

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 agm011209286
data_agm011209286
_cell_length_a     5.69365
_cell_length_b     10.38100
_cell_length_c     13.46573
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       795.90284
_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
  Sr1 Sr 0.25000 0.90732 0.91994 1.00000
  Sr2 Sr 0.75000 0.09268 0.08006 1.00000
  Sr3 Sr 0.75000 0.40732 0.58006 1.00000
  Sr4 Sr 0.25000 0.59268 0.41994 1.00000
  Sr5 Sr 0.25000 0.17568 0.71177 1.00000
  Sr6 Sr 0.75000 0.82432 0.28823 1.00000
  Sr7 Sr 0.75000 0.67568 0.78823 1.00000
  Sr8 Sr 0.25000 0.32432 0.21177 1.00000
  Nd1 Nd 0.25000 0.52643 0.91335 1.00000
  Nd2 Nd 0.75000 0.47357 0.08665 1.00000
  Nd3 Nd 0.75000 0.02643 0.58665 1.00000
  Nd4 Nd 0.25000 0.97357 0.41335 1.00000
  Nd5 Nd 0.25000 0.81239 0.64819 1.00000
  Nd6 Nd 0.75000 0.18761 0.35181 1.00000
  Nd7 Nd 0.75000 0.31239 0.85181 1.00000
  Nd8 Nd 0.25000 0.68761 0.14819 1.00000
  Fe1 Fe 0.25000 0.51886 0.68667 1.00000
  Fe2 Fe 0.75000 0.48114 0.31333 1.00000
  Fe3 Fe 0.75000 0.01886 0.81333 1.00000
  Fe4 Fe 0.25000 0.98114 0.18667 1.00000
  Cu1 Cu 0.25000 0.22803 0.95437 1.00000
  Cu2 Cu 0.75000 0.77197 0.04563 1.00000
  Cu3 Cu 0.75000 0.72803 0.54563 1.00000
  Cu4 Cu 0.25000 0.27197 0.45437 1.00000
  O1 O 0.25000 0.70225 0.79625 1.00000
  O2 O 0.75000 0.29775 0.20375 1.00000
  O3 O 0.75000 0.20225 0.70375 1.00000
  O4 O 0.25000 0.79775 0.29625 1.00000
  O5 O 0.50270 0.96429 0.71773 1.00000
  O6 O 0.49730 0.03571 0.28227 1.00000
  O7 O 0.49730 0.46429 0.78227 1.00000
  O8 O 0.00270 0.03571 0.28227 1.00000
  O9 O 0.50270 0.53571 0.21773 1.00000
  O10 O 0.99730 0.96429 0.71773 1.00000
  O11 O 0.99730 0.53571 0.21773 1.00000
  O12 O 0.00270 0.46429 0.78227 1.00000
  O13 O 0.98968 0.62520 0.60759 1.00000
  O14 O 0.01032 0.37480 0.39241 1.00000
  O15 O 0.01032 0.12520 0.89241 1.00000
  O16 O 0.48968 0.37480 0.39241 1.00000
  O17 O 0.98968 0.87480 0.10759 1.00000
  O18 O 0.51032 0.62520 0.60759 1.00000
  O19 O 0.51032 0.87480 0.10759 1.00000
  O20 O 0.48968 0.12520 0.89241 1.00000
  O21 O 0.51914 0.85174 0.50777 1.00000
  O22 O 0.48086 0.14826 0.49223 1.00000
  O23 O 0.48086 0.35174 0.99223 1.00000
  O24 O 0.01914 0.14826 0.49223 1.00000
  O25 O 0.51914 0.64826 0.00777 1.00000
  O26 O 0.98086 0.85174 0.50777 1.00000
  O27 O 0.98086 0.64826 0.00777 1.00000
  O28 O 0.01914 0.35174 0.99223 1.00000
  O29 O 0.25000 0.12224 0.10180 1.00000
  O30 O 0.75000 0.87776 0.89820 1.00000
  O31 O 0.75000 0.62224 0.39820 1.00000
  O32 O 0.25000 0.37776 0.60180 1.00000

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