Ba2CuNi(P2O7)2

Alexandria ALEX

Alex-ID: agm011230705 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ba2CuNi(P2O7)2

Alex-ID

agm011230705

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

299.73

Å³

晶胞参数 a

5.3068

晶胞参数 b

7.5813

晶胞参数 c

7.6844

α 角

102.81

β 角

91.87

γ 角

95.29

组成

元素组成（原子分数）

组成信息

化学式

Ba2CuNi(P2O7)2

2.00 · 9.1%

1.00 · 4.5%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0035

eV/atom

形成能

-2.6600

eV/atom

校正后总能量

-163.3641

原始总能量

-151.3680

电子结构

间接带隙

0.5779

直接带隙

0.6432

费米能级态密度

-0.2005

总磁矩

3.0383

μB

其他信息

原型 ID

ABC2D4E14_6_spg1

分解产物

BaNiP2O7 BaCuP2O7

计算时间

2024-04-14 08:41:08

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: agm011230705).

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 agm011230705
data_agm011230705
_cell_length_a     5.30680
_cell_length_b     7.58131
_cell_length_c     7.68436
_cell_angle_alpha  102.81131
_cell_angle_beta   91.87353
_cell_angle_gamma  95.29061
_cell_volume       299.73054
_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 0.19265 0.77603 0.93175 1.00000
  Ba2 Ba 0.80643 0.21824 0.06551 1.00000
  Cu1 Cu 0.82064 0.36302 0.59873 1.00000
  Ni1 Ni 0.17668 0.62271 0.40624 1.00000
  P1 P 0.68608 0.72890 0.21889 1.00000
  P2 P 0.31073 0.26558 0.77824 1.00000
  P3 P 0.71056 0.80659 0.60325 1.00000
  P4 P 0.29368 0.20016 0.39885 1.00000
  O1 O 0.70032 0.84355 0.07900 1.00000
  O2 O 0.29924 0.15228 0.91822 1.00000
  O3 O 0.42337 0.62199 0.21049 1.00000
  O4 O 0.57237 0.37550 0.78663 1.00000
  O5 O 0.72788 0.87000 0.41346 1.00000
  O6 O 0.26953 0.12811 0.58206 1.00000
  O7 O 0.57114 0.28019 0.39525 1.00000
  O8 O 0.43681 0.72204 0.60926 1.00000
  O9 O 0.10758 0.35292 0.41689 1.00000
  O10 O 0.90379 0.66228 0.59356 1.00000
  O11 O 0.90366 0.60464 0.20406 1.00000
  O12 O 0.09074 0.38915 0.79430 1.00000
  O13 O 0.78752 0.97146 0.75076 1.00000
  O14 O 0.20858 0.04468 0.24459 1.00000

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