Ba2CaPr2NdMn2(CuO7)2

Alexandria ALEX

Alex-ID: agm010585096 · 空间群: P4mm (#99)

Alexandria Database API

基础信息

化学式

Ba2CaPr2NdMn2(CuO7)2

Alex-ID

agm010585096

元素数

位点数

空间群

P4mm (#99)

晶系

tetragonal

体积

320.95

Å³

晶胞参数 a

3.9106

晶胞参数 b

3.9106

晶胞参数 c

20.9872

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

Ba2CaPr2NdMn2(CuO7)2

2.00 · 8.3%

1.00 · 4.2%

2.00 · 8.3%

1.00 · 4.2%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0473

eV/atom

形成能

-2.6197

eV/atom

校正后总能量

-179.1337

原始总能量

-165.9399

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.7110

总磁矩

6.4370

μB

其他信息

原型 ID

ABC2D2E2F2G14_0_spg99

分解产物

Ba(CuO2)2 CaCu3O4 CaPr3Mn4O12 Ba6Mn5O16 CaO Pr2O3 Nd2O3

计算时间

2024-05-10 08:44:25.356214

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: agm010585096).

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 agm010585096
data_agm010585096
_cell_length_a     3.91059
_cell_length_b     3.91059
_cell_length_c     20.98721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.95075
_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 0.00000 0.00000 0.74497 1.00000
  Ba2 Ba 0.50000 0.50000 0.24949 1.00000
  Ca1 Ca 0.00000 0.00000 0.56767 1.00000
  Pr1 Pr 0.50000 0.50000 0.44044 1.00000
  Pr2 Pr 0.00000 0.00000 0.93561 1.00000
  Nd1 Nd 0.50000 0.50000 0.06166 1.00000
  Mn1 Mn 0.50000 0.50000 0.64339 1.00000
  Mn2 Mn 0.00000 0.00000 0.35615 1.00000
  Cu1 Cu 0.50000 0.50000 0.83798 1.00000
  Cu2 Cu 0.00000 0.00000 0.15690 1.00000
  O1 O 0.50000 0.50000 0.73420 1.00000
  O2 O 0.00000 0.00000 0.26693 1.00000
  O3 O 0.00000 0.50000 0.63818 1.00000
  O4 O 0.50000 0.00000 0.63818 1.00000
  O5 O 0.50000 0.00000 0.36473 1.00000
  O6 O 0.00000 0.50000 0.36473 1.00000
  O7 O 0.50000 0.50000 0.54806 1.00000
  O8 O 0.00000 0.00000 0.45450 1.00000
  O9 O 0.00000 0.50000 0.99985 1.00000
  O10 O 0.50000 0.00000 0.99985 1.00000
  O11 O 0.00000 0.50000 0.85310 1.00000
  O12 O 0.50000 0.00000 0.85310 1.00000
  O13 O 0.50000 0.00000 0.14517 1.00000
  O14 O 0.00000 0.50000 0.14517 1.00000

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