Nd2ScTaO7

Alexandria ALEX

Alex-ID: agm021681900 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

Nd2ScTaO7

Alex-ID

agm021681900

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

300.86

Å³

晶胞参数 a

7.5210

晶胞参数 b

7.5210

晶胞参数 c

7.5210

α 角

120.47

β 角

119.50

γ 角

90.03

组成

元素组成（原子分数）

组成信息

化学式

Nd2ScTaO7

4.00 · 18.2%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0093

eV/atom

形成能

-3.7740

eV/atom

校正后总能量

-207.9006

原始总能量

-198.0685

电子结构

间接带隙

3.3004

直接带隙

3.3004

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D7_341_spg74

分解产物

Nd3TaO7 NdTaO4 Sc2O3

计算时间

2024-12-09 06:22:32.543594

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: agm021681900).

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 agm021681900
data_agm021681900
_cell_length_a     7.52100
_cell_length_b     7.52100
_cell_length_c     7.52100
_cell_angle_alpha  120.47270
_cell_angle_beta   119.49832
_cell_angle_gamma  90.02718
_cell_volume       300.86216
_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 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.50000 0.50000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
  O1 O 0.81509 0.56509 0.25000 1.00000
  O2 O 0.40634 0.15634 0.25000 1.00000
  O3 O 0.40966 0.57215 0.23100 1.00000
  O4 O 0.84115 0.17866 0.26900 1.00000
  O5 O 0.40966 0.17866 0.83752 1.00000
  O6 O 0.84115 0.57215 0.66248 1.00000
  O7 O 0.18491 0.43491 0.75000 1.00000
  O8 O 0.59366 0.84366 0.75000 1.00000
  O9 O 0.59034 0.42785 0.76900 1.00000
  O10 O 0.15885 0.82134 0.73100 1.00000
  O11 O 0.59034 0.82134 0.16248 1.00000
  O12 O 0.15885 0.42785 0.33752 1.00000
  O13 O 0.87777 0.12777 0.75000 1.00000
  O14 O 0.12223 0.87223 0.25000 1.00000

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