Ca2ScNbO6

Alexandria ALEX

Alex-ID: agm054850751 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Ca2ScNbO6

Alex-ID

agm054850751

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

252.40

Å³

晶胞参数 a

5.5533

晶胞参数 b

7.9166

晶胞参数 c

5.7411

α 角

90.00

β 角

90.25

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ca2ScNbO6

4.00 · 20.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0173

eV/atom

形成能

-3.4969

eV/atom

校正后总能量

-170.2463

原始总能量

-161.8189

电子结构

间接带隙

2.7491

直接带隙

2.7791

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_336_spg11

分解产物

Ca2ScNbO6

计算时间

2024-12-09 06:41:06

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: agm054850751).

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 agm054850751
data_agm054850751
_cell_length_a     5.55333
_cell_length_b     7.91659
_cell_length_c     5.74112
_cell_angle_alpha  90.00000
_cell_angle_beta   90.25285
_cell_angle_gamma  90.00000
_cell_volume       252.39657
_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 0.50493 0.25000 0.54519 1.00000
  Ca2 Ca 0.98571 0.25000 0.06063 1.00000
  Ca3 Ca 0.01429 0.75000 0.93937 1.00000
  Ca4 Ca 0.49507 0.75000 0.45481 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  O1 O 0.31073 0.55207 0.71045 1.00000
  O2 O 0.79088 0.44852 0.80875 1.00000
  O3 O 0.68927 0.44793 0.28955 1.00000
  O4 O 0.20912 0.94852 0.19125 1.00000
  O5 O 0.59964 0.75000 0.03307 1.00000
  O6 O 0.20912 0.55148 0.19125 1.00000
  O7 O 0.79088 0.05148 0.80875 1.00000
  O8 O 0.31073 0.94793 0.71045 1.00000
  O9 O 0.09974 0.25000 0.46108 1.00000
  O10 O 0.68927 0.05207 0.28955 1.00000
  O11 O 0.90026 0.75000 0.53892 1.00000
  O12 O 0.40036 0.25000 0.96693 1.00000

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