Ba2Pu(PO5)2

Alexandria ALEX

Alex-ID: agm011243592 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ba2Pu(PO5)2

Alex-ID

agm011243592

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

243.94

Å³

晶胞参数 a

6.9074

晶胞参数 b

6.9074

晶胞参数 c

7.1337

α 角

78.40

β 角

101.60

γ 角

132.72

组成

元素组成（原子分数）

组成信息

化学式

Ba2Pu(PO5)2

2.00 · 13.3%

1.00 · 6.7%

2.00 · 13.3%

10.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.1950

eV/atom

校正后总能量

-126.5045

原始总能量

-119.4816

电子结构

间接带隙

0.2194

直接带隙

0.2689

费米能级态密度

3.2032

总磁矩

2.0000

μB

其他信息

原型 ID

AB2C2D10_69_spg2

分解产物

Ba2Pu(PO5)2

计算时间

2024-12-11 04:28:34

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: agm011243592).

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 agm011243592
data_agm011243592
_cell_length_a     6.90744
_cell_length_b     6.90744
_cell_length_c     7.13370
_cell_angle_alpha  78.39601
_cell_angle_beta   101.60399
_cell_angle_gamma  132.72457
_cell_volume       243.94105
_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 0.83672 0.16328 0.29304 1.00000
  Ba2 Ba 0.16328 0.83672 0.70696 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  P1 P 0.85464 0.14536 0.77487 1.00000
  P2 P 0.14536 0.85464 0.22513 1.00000
  O1 O 0.52743 0.47257 0.76432 1.00000
  O2 O 0.47257 0.52743 0.23568 1.00000
  O3 O 0.63752 0.91320 0.91452 1.00000
  O4 O 0.08680 0.36248 0.91452 1.00000
  O5 O 0.36248 0.08680 0.08548 1.00000
  O6 O 0.91320 0.63752 0.08548 1.00000
  O7 O 0.74394 0.25606 0.63389 1.00000
  O8 O 0.25606 0.74394 0.36611 1.00000
  O9 O 0.94824 0.05176 0.67139 1.00000
  O10 O 0.05176 0.94824 0.32861 1.00000

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