Ca5NdSc3In(Ni2O9)2

Alexandria ALEX

Alex-ID: agm010330159 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

Ca5NdSc3In(Ni2O9)2

Alex-ID

agm010330159

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

397.07

Å³

晶胞参数 a

14.6679

晶胞参数 b

14.6679

晶胞参数 c

5.2460

α 角

90.00

β 角

90.00

γ 角

159.40

组成

元素组成（原子分数）

组成信息

化学式

Ca5NdSc3In(Ni2O9)2

5.00 · 15.6%

1.00 · 3.1%

3.00 · 9.4%

1.00 · 3.1%

4.00 · 12.5%

18.00 · 56.3%

能量与稳定性

凸包上方能量

0.1618

eV/atom

形成能

-2.5103

eV/atom

校正后总能量

-229.2591

原始总能量

-207.9619

电子结构

间接带隙

0.0000

直接带隙

0.0159

费米能级态密度

5.0553

总磁矩

5.0158

μB

其他信息

原型 ID

ABC3D4E5F18_0_spg38

分解产物

CaSc2O4 CaO8 NdO2 CaIn2O4 CaO NiO

计算时间

2024-07-12 04:30:10.576912

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: agm010330159).

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 agm010330159
data_agm010330159
_cell_length_a     14.66790
_cell_length_b     14.66790
_cell_length_c     5.24598
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.40227
_cell_volume       397.06715
_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
  Ca1 Ca 0.91391 0.08609 0.00000 1.00000
  Ca2 Ca 0.41337 0.58663 0.50000 1.00000
  Ca3 Ca 0.58242 0.41758 0.50000 1.00000
  Ca4 Ca 0.08745 0.91255 0.00000 1.00000
  Ca5 Ca 0.99914 0.00086 0.50000 1.00000
  Nd1 Nd 0.70834 0.29166 0.50000 1.00000
  Sc1 Sc 0.29009 0.70991 0.50000 1.00000
  Sc2 Sc 0.79014 0.20986 0.00000 1.00000
  Sc3 Sc 0.21762 0.78238 0.00000 1.00000
  In1 In 0.49897 0.50103 0.00000 1.00000
  Ni1 Ni 0.85689 0.14311 0.50000 1.00000
  Ni2 Ni 0.35790 0.64210 0.00000 1.00000
  Ni3 Ni 0.63950 0.36050 0.00000 1.00000
  Ni4 Ni 0.14140 0.85860 0.50000 1.00000
  O1 O 0.92396 0.07604 0.50000 1.00000
  O2 O 0.42819 0.57181 0.00000 1.00000
  O3 O 0.56976 0.43024 0.00000 1.00000
  O4 O 0.07435 0.92565 0.50000 1.00000
  O5 O 0.09511 0.40176 0.25184 1.00000
  O6 O 0.59824 0.90489 0.74816 1.00000
  O7 O 0.59824 0.90489 0.25184 1.00000
  O8 O 0.09511 0.40176 0.74816 1.00000
  O9 O 0.39443 0.09123 0.24563 1.00000
  O10 O 0.90877 0.60557 0.75437 1.00000
  O11 O 0.90877 0.60557 0.24563 1.00000
  O12 O 0.39443 0.09123 0.75437 1.00000
  O13 O 0.01206 0.50426 0.24174 1.00000
  O14 O 0.49574 0.98794 0.75826 1.00000
  O15 O 0.49574 0.98794 0.24174 1.00000
  O16 O 0.01206 0.50426 0.75826 1.00000
  O17 O 0.49908 0.50092 0.50000 1.00000
  O18 O 0.99880 0.00120 0.00000 1.00000

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