Nd4Mn3CuO12

Alexandria ALEX

Alex-ID: agm011362310 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Nd4Mn3CuO12

Alex-ID

agm011362310

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

244.39

Å³

晶胞参数 a

5.4650

晶胞参数 b

5.8414

晶胞参数 c

7.6609

α 角

90.36

β 角

90.24

γ 角

92.13

组成

元素组成（原子分数）

组成信息

化学式

Nd4Mn3CuO12

4.00 · 20.0%

3.00 · 15.0%

1.00 · 5.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0114

eV/atom

形成能

-2.8088

eV/atom

校正后总能量

-166.4329

原始总能量

-152.9629

电子结构

间接带隙

0.0851

直接带隙

0.1508

费米能级态密度

2.4075

总磁矩

11.9425

μB

其他信息

原型 ID

AB3C4D12_35_spg1

分解产物

Nd20Mn19O60 Nd(CuO2)2 NdMn2O5 Nd2O3

计算时间

2024-11-02 05:46:03.991499

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: agm011362310).

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 agm011362310
data_agm011362310
_cell_length_a     5.46502
_cell_length_b     5.84145
_cell_length_c     7.66089
_cell_angle_alpha  90.36121
_cell_angle_beta   90.23949
_cell_angle_gamma  92.12824
_cell_volume       244.38749
_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
  Nd1 Nd 0.01806 0.56806 0.75274 1.00000
  Nd2 Nd 0.48735 0.07333 0.75394 1.00000
  Nd3 Nd 0.98194 0.43194 0.24726 1.00000
  Nd4 Nd 0.51265 0.92667 0.24606 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  O1 O 0.90412 0.97184 0.75505 1.00000
  O2 O 0.59025 0.47886 0.75117 1.00000
  O3 O 0.09588 0.02816 0.24495 1.00000
  O4 O 0.40975 0.52114 0.24883 1.00000
  O5 O 0.19278 0.29475 0.95193 1.00000
  O6 O 0.28433 0.81513 0.54596 1.00000
  O7 O 0.79341 0.68981 0.45311 1.00000
  O8 O 0.71890 0.17750 0.04761 1.00000
  O9 O 0.80722 0.70525 0.04807 1.00000
  O10 O 0.71567 0.18487 0.45404 1.00000
  O11 O 0.20659 0.31019 0.54689 1.00000
  O12 O 0.28110 0.82250 0.95239 1.00000

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