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Ca3NdZr2Ti2O12

Alexandria ALEX

Alex-ID: agm010789003 · 空间群: P1 (#1)

基础信息

化学式
Ca3NdZr2Ti2O12
Alex-ID
agm010789003
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
252.67
ų
晶胞参数 a
5.5536
Å
晶胞参数 b
5.7153
Å
晶胞参数 c
7.9607
Å
α 角
90.16
°
β 角
90.27
°
γ 角
90.12
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3NdZr2Ti2O12
Ca
3.00 · 15.0%
Nd
1.00 · 5.0%
Zr
2.00 · 10.0%
Ti
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0269
eV/atom
形成能
-3.6085
eV/atom
校正后总能量
-175.3340
eV
原始总能量
-166.9065
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0181
eV
费米能级态密度
4.8136
总磁矩
0.7289
μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

CaZrO3 CaNdTi2O6

计算时间

2024-04-07 22:34:17

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: agm010789003).

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 agm010789003
data_agm010789003
_cell_length_a     5.55361
_cell_length_b     5.71527
_cell_length_c     7.96068
_cell_angle_alpha  90.15627
_cell_angle_beta   90.26715
_cell_angle_gamma  90.11792
_cell_volume       252.67041
_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 0.48839 0.45212 0.25024 1.00000
  Ca2 Ca 0.00985 0.95098 0.24949 1.00000
  Ca3 Ca 0.51333 0.54936 0.74993 1.00000
  Nd1 Nd 0.98761 0.05564 0.75038 1.00000
  Zr1 Zr 0.00082 0.50313 0.49582 1.00000
  Zr2 Zr 0.49863 0.99827 0.00475 1.00000
  Ti1 Ti 0.00151 0.50172 0.00214 1.00000
  Ti2 Ti 0.49756 0.99964 0.49741 1.00000
  O1 O 0.69959 0.28564 0.55590 1.00000
  O2 O 0.80679 0.79113 0.94940 1.00000
  O3 O 0.29195 0.69521 0.05057 1.00000
  O4 O 0.20421 0.19360 0.45639 1.00000
  O5 O 0.30677 0.71041 0.44773 1.00000
  O6 O 0.18988 0.20550 0.04521 1.00000
  O7 O 0.71324 0.29660 0.94509 1.00000
  O8 O 0.79212 0.80348 0.54935 1.00000
  O9 O 0.59348 0.03658 0.25846 1.00000
  O10 O 0.90318 0.53117 0.24163 1.00000
  O11 O 0.40525 0.96681 0.74433 1.00000
  O12 O 0.09584 0.47302 0.75578 1.00000
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