ZrTi2Ni(SnO3)4

Alexandria ALEX

Alex-ID: agm011240179 · 空间群: Fdd2 (#43)

Alexandria Database API

基础信息

化学式

ZrTi2Ni(SnO3)4

Alex-ID

agm011240179

元素数

位点数

空间群

Fdd2 (#43)

晶系

orthorhombic

体积

549.03

Å³

晶胞参数 a

9.9515

晶胞参数 b

9.8753

晶胞参数 c

8.2873

α 角

65.77

β 角

64.81

γ 角

49.41

组成

元素组成（原子分数）

组成信息

化学式

ZrTi2Ni(SnO3)4

2.00 · 5.0%

4.00 · 10.0%

2.00 · 5.0%

8.00 · 20.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.2860

eV/atom

形成能

-2.3147

eV/atom

校正后总能量

-303.8518

原始总能量

-282.6688

电子结构

间接带隙

0.0000

直接带隙

0.0119

费米能级态密度

14.5379

总磁矩

4.8319

μB

其他信息

原型 ID

ABC2D4E12_21_spg141

分解产物

TiO2 Ni6Sn5 TiSnO3 SnO2 ZrO2

计算时间

2024-06-24 11:37:02.724393

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: agm011240179).

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 agm011240179
data_agm011240179
_cell_length_a     9.95153
_cell_length_b     9.87528
_cell_length_c     8.28727
_cell_angle_alpha  65.77253
_cell_angle_beta   64.81471
_cell_angle_gamma  49.41275
_cell_volume       549.02971
_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
  Zr1 Zr 0.37101 0.62899 0.37101 1.00000
  Zr2 Zr 0.62101 0.87899 0.62101 1.00000
  Ti1 Ti 0.88558 0.11337 0.37534 1.00000
  Ti2 Ti 0.37534 0.62571 0.88558 1.00000
  Ti3 Ti 0.13663 0.36442 0.62429 1.00000
  Ti4 Ti 0.62429 0.87466 0.13663 1.00000
  Ni1 Ni 0.86804 0.13196 0.86804 1.00000
  Ni2 Ni 0.11804 0.38196 0.11804 1.00000
  Sn1 Sn 0.25572 0.94341 0.56369 1.00000
  Sn2 Sn 0.30659 0.99428 0.01282 1.00000
  Sn3 Sn 0.83482 0.41486 0.50262 1.00000
  Sn4 Sn 0.83514 0.41518 0.00230 1.00000
  Sn5 Sn 0.56369 0.23718 0.25572 1.00000
  Sn6 Sn 0.50262 0.24770 0.83482 1.00000
  Sn7 Sn 0.01282 0.68631 0.30659 1.00000
  Sn8 Sn 0.00230 0.74738 0.83514 1.00000
  O1 O 0.95074 0.29579 0.23726 1.00000
  O2 O 0.95421 0.29926 0.73379 1.00000
  O3 O 0.84411 0.17177 0.10836 1.00000
  O4 O 0.86224 0.16204 0.59070 1.00000
  O5 O 0.60586 0.38072 0.35304 1.00000
  O6 O 0.59070 0.38503 0.86224 1.00000
  O7 O 0.37424 0.14164 0.07823 1.00000
  O8 O 0.35006 0.14677 0.61066 1.00000
  O9 O 0.47215 0.79091 0.21918 1.00000
  O10 O 0.45909 0.77785 0.73223 1.00000
  O11 O 0.21918 0.51777 0.47215 1.00000
  O12 O 0.35748 0.63934 0.10323 1.00000
  O13 O 0.23726 0.51621 0.95074 1.00000
  O14 O 0.07823 0.40589 0.37424 1.00000
  O15 O 0.35304 0.66037 0.60586 1.00000
  O16 O 0.08796 0.38776 0.86497 1.00000
  O17 O 0.10323 0.89994 0.35748 1.00000
  O18 O 0.10836 0.87576 0.84411 1.00000
  O19 O 0.86497 0.65930 0.08796 1.00000
  O20 O 0.86928 0.64414 0.58963 1.00000
  O21 O 0.73223 0.03082 0.45909 1.00000
  O22 O 0.61066 0.89252 0.35006 1.00000
  O23 O 0.73379 0.01274 0.95421 1.00000
  O24 O 0.58963 0.89696 0.86928 1.00000

获取直接链接