LaPuTi2O6

Alexandria ALEX

Alex-ID: agm061978756 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式

LaPuTi2O6

Alex-ID

agm061978756

元素数

位点数

空间群

Pmn2_1 (#31)

晶系

orthorhombic

体积

246.45

Å³

晶胞参数 a

5.5386

晶胞参数 b

5.6497

晶胞参数 c

7.8759

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

LaPuTi2O6

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0193

eV/atom

形成能

-3.5108

eV/atom

校正后总能量

-199.8139

原始总能量

-191.3864

电子结构

间接带隙

0.0000

直接带隙

0.0121

费米能级态密度

23.7973

总磁矩

12.2247

μB

其他信息

原型 ID

ABC2D6_6_spg14

分解产物

La2Ti2O7 Pu2O3 TiO

计算时间

2025-02-21 18:06:37

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: agm061978756).

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 agm061978756
data_agm061978756
_cell_length_a     5.53858
_cell_length_b     5.64974
_cell_length_c     7.87586
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.44781
_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
  La1 La 0.53405 0.20543 0.00000 1.00000
  La2 La 0.03405 0.79457 0.50000 1.00000
  Pu1 Pu 0.55173 0.30100 0.50000 1.00000
  Pu2 Pu 0.05173 0.69900 0.00000 1.00000
  Ti1 Ti 0.54157 0.74923 0.24980 1.00000
  Ti2 Ti 0.04157 0.25077 0.74980 1.00000
  Ti3 Ti 0.54157 0.74923 0.75020 1.00000
  Ti4 Ti 0.04157 0.25077 0.25020 1.00000
  O1 O 0.96808 0.26753 0.00000 1.00000
  O2 O 0.74618 0.04247 0.70827 1.00000
  O3 O 0.24618 0.95753 0.79173 1.00000
  O4 O 0.46808 0.73247 0.50000 1.00000
  O5 O 0.83247 0.53881 0.28954 1.00000
  O6 O 0.62266 0.76727 0.00000 1.00000
  O7 O 0.12266 0.23273 0.50000 1.00000
  O8 O 0.33247 0.46119 0.21046 1.00000
  O9 O 0.74618 0.04247 0.29173 1.00000
  O10 O 0.83247 0.53881 0.71046 1.00000
  O11 O 0.33247 0.46119 0.78954 1.00000
  O12 O 0.24618 0.95753 0.20827 1.00000

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