BaCaPrMoO6

Alexandria ALEX

Alex-ID: agm011170943 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

BaCaPrMoO6

Alex-ID

agm011170943

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

298.55

Å³

晶胞参数 a

5.9271

晶胞参数 b

5.9271

晶胞参数 c

8.5039

α 角

89.72

β 角

89.72

γ 角

87.92

组成

元素组成（原子分数）

组成信息

化学式

BaCaPrMoO6

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0275

eV/atom

形成能

-3.0499

eV/atom

校正后总能量

-159.5758

原始总能量

-144.0863

电子结构

间接带隙

1.6581

直接带隙

1.6581

费米能级态密度

0.0000

总磁矩

2.0000

μB

其他信息

原型 ID

ABCDE6_46_spg66

分解产物

CaMoO3 Ba2CaMoO6 Pr2O3

计算时间

2024-05-10 09:44:32.844474

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: agm011170943).

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 agm011170943
data_agm011170943
_cell_length_a     5.92714
_cell_length_b     5.92714
_cell_length_c     8.50385
_cell_angle_alpha  89.72466
_cell_angle_beta   89.72466
_cell_angle_gamma  87.92200
_cell_volume       298.54591
_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
  Ba1 Ba 0.98031 0.01969 0.25000 1.00000
  Ba2 Ba 0.01969 0.98031 0.75000 1.00000
  Ca1 Ca 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.47559 0.52441 0.25000 1.00000
  Pr2 Pr 0.52441 0.47559 0.75000 1.00000
  Mo1 Mo 0.00000 0.50000 0.50000 1.00000
  Mo2 Mo 0.50000 0.00000 0.00000 1.00000
  O1 O 0.82392 0.77716 0.49665 1.00000
  O2 O 0.33234 0.70450 0.94929 1.00000
  O3 O 0.17608 0.22284 0.50335 1.00000
  O4 O 0.66766 0.29550 0.05071 1.00000
  O5 O 0.29550 0.66766 0.55071 1.00000
  O6 O 0.77716 0.82392 0.99665 1.00000
  O7 O 0.70450 0.33234 0.44929 1.00000
  O8 O 0.22284 0.17608 0.00335 1.00000
  O9 O 0.07874 0.53098 0.26407 1.00000
  O10 O 0.46902 0.92126 0.23593 1.00000
  O11 O 0.92126 0.46902 0.73593 1.00000
  O12 O 0.53098 0.07874 0.76407 1.00000

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