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CaLaTaNiO6

Alexandria ALEX

Alex-ID: agm011398539 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
CaLaTaNiO6
Alex-ID
agm011398539
元素数
5
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
125.60
ų
晶胞参数 a
5.6179
Å
晶胞参数 b
5.6179
Å
晶胞参数 c
5.6202
Å
α 角
60.15
°
β 角
119.85
°
γ 角
120.11
°

组成

元素组成（原子分数）
组成信息
化学式
CaLaTaNiO6
Ca
1.00 · 10.0%
La
1.00 · 10.0%
Ta
1.00 · 10.0%
Ni
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0160
eV/atom
形成能
-3.0879
eV/atom
校正后总能量
-85.1940
eV
原始总能量
-78.8162
eV

电子结构

间接带隙
3.4204
eV
直接带隙
3.6326
eV
费米能级态密度
0.0000
总磁矩
1.9996
μB

其他信息

原型 ID

ABCDE6_0_spg216

分解产物

CaLaTaNiO6

计算时间

2024-10-28 14:20:52

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: agm011398539).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm011398539
data_agm011398539
_cell_length_a     5.61786
_cell_length_b     5.61786
_cell_length_c     5.62020
_cell_angle_alpha  60.15116
_cell_angle_beta   119.84884
_cell_angle_gamma  120.11371
_cell_volume       125.60010
_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 0.74948 0.25052 0.22909 1.00000
  La1 La 0.25217 0.74783 0.76622 1.00000
  Ta1 Ta 0.50186 0.49814 0.50135 1.00000
  Ni1 Ni 0.99978 0.00022 0.99977 1.00000
  O1 O 0.79937 0.69071 0.80029 1.00000
  O2 O 0.69278 0.80344 0.20268 1.00000
  O3 O 0.25826 0.74174 0.35538 1.00000
  O4 O 0.74075 0.25925 0.63805 1.00000
  O5 O 0.30929 0.20063 0.80029 1.00000
  O6 O 0.19656 0.30722 0.20268 1.00000
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