PrIn(MoO4)2

Alexandria ALEX

Alex-ID: agm004897271 · 空间群: I-4 (#82)

Alexandria Database API

基础信息

化学式

PrIn(MoO4)2

Alex-ID

agm004897271

元素数

位点数

空间群

I-4 (#82)

晶系

tetragonal

体积

184.30

Å³

晶胞参数 a

5.5237

晶胞参数 b

5.5237

晶胞参数 c

7.1932

α 角

112.58

β 角

112.58

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

PrIn(MoO4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1513

eV/atom

形成能

-2.3468

eV/atom

校正后总能量

-97.0434

原始总能量

-84.3631

电子结构

间接带隙

1.0568

直接带隙

1.2530

费米能级态密度

-0.0139

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_848_spg82

分解产物

Pr2(MoO4)3 Pr2MoO6 In2O3 MoO2

计算时间

2023-01-05 18:39:33.291574

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: agm004897271).

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

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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 agm004897271
data_agm004897271
_cell_length_a     5.52367
_cell_length_b     5.52367
_cell_length_c     7.19322
_cell_angle_alpha  112.57855
_cell_angle_beta   112.57855
_cell_angle_gamma  90.00000
_cell_volume       184.29937
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.75000 0.25000 0.50000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.25000 0.75000 0.50000 1.00000
  O1 O 0.73534 0.80884 0.15287 1.00000
  O2 O 0.41753 0.34403 0.15287 1.00000
  O3 O 0.57650 0.71629 0.67232 1.00000
  O4 O 0.09582 0.95603 0.67232 1.00000
  O5 O 0.04397 0.42350 0.32768 1.00000
  O6 O 0.28371 0.90418 0.32768 1.00000
  O7 O 0.19116 0.58247 0.84713 1.00000
  O8 O 0.65597 0.26466 0.84713 1.00000

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