Nd4Co3NiO12

Alexandria ALEX

Alex-ID: agm011306305 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Nd4Co3NiO12

Alex-ID

agm011306305

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

233.69

Å³

晶胞参数 a

5.4059

晶胞参数 b

5.6002

晶胞参数 c

7.7192

α 角

89.67

β 角

89.93

γ 角

89.85

组成

元素组成（原子分数）

组成信息

化学式

Nd4Co3NiO12

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

0.0059

eV/atom

形成能

-2.5252

eV/atom

校正后总能量

-156.2464

原始总能量

-140.0329

电子结构

间接带隙

0.5530

直接带隙

0.6270

费米能级态密度

-0.1779

总磁矩

9.0001

μB

其他信息

原型 ID

AB3C4D12_17_spg1

分解产物

NdO2 Nd3CoO6 Nd2CoNiO6 Co3O4

计算时间

2024-07-22 19:24:06.620756

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: agm011306305).

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 agm011306305
data_agm011306305
_cell_length_a     5.40594
_cell_length_b     5.60024
_cell_length_c     7.71920
_cell_angle_alpha  89.66659
_cell_angle_beta   89.92832
_cell_angle_gamma  89.85458
_cell_volume       233.69019
_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 0.00874 0.55556 0.75304 1.00000
  Nd2 Nd 0.47933 0.05524 0.75328 1.00000
  Nd3 Nd 0.99126 0.44444 0.24696 1.00000
  Nd4 Nd 0.52067 0.94476 0.24672 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Co3 Co 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  O1 O 0.91003 0.97990 0.73989 1.00000
  O2 O 0.57272 0.48416 0.73765 1.00000
  O3 O 0.08997 0.02010 0.26011 1.00000
  O4 O 0.42728 0.51584 0.26235 1.00000
  O5 O 0.19654 0.28669 0.95913 1.00000
  O6 O 0.28217 0.80000 0.54848 1.00000
  O7 O 0.80358 0.71452 0.45340 1.00000
  O8 O 0.71603 0.19901 0.04162 1.00000
  O9 O 0.80346 0.71331 0.04087 1.00000
  O10 O 0.71783 0.20000 0.45152 1.00000
  O11 O 0.19642 0.28548 0.54660 1.00000
  O12 O 0.28397 0.80099 0.95838 1.00000

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