Ba2P7Rh12

Alexandria ALEX

Alex-ID: agm005675083 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

Ba2P7Rh12

Alex-ID

agm005675083

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

328.00

Å³

晶胞参数 a

3.8727

晶胞参数 b

9.8893

晶胞参数 c

9.8893

α 角

120.00

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

Ba2P7Rh12

2.00 · 9.5%

7.00 · 33.3%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0836

eV/atom

形成能

-0.7298

eV/atom

校正后总能量

-145.2585

原始总能量

-145.2585

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

15.0506

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_5_spg147

分解产物

BaPRh PRh2

计算时间

2023-06-21 08:37:39.857171

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: agm005675083).

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 agm005675083
data_agm005675083
_cell_length_a     3.87266
_cell_length_b     9.88933
_cell_length_c     9.88933
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.99997
_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 0.25276 0.33333 0.66667 1.00000
  Ba2 Ba 0.74724 0.66667 0.33333 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  P2 P 0.24633 0.89869 0.29186 1.00000
  P3 P 0.24633 0.39318 0.10131 1.00000
  P4 P 0.24633 0.70814 0.60682 1.00000
  P5 P 0.75367 0.10131 0.70814 1.00000
  P6 P 0.75367 0.60682 0.89869 1.00000
  P7 P 0.75367 0.29186 0.39318 1.00000
  Rh1 Rh 0.24868 0.61945 0.05556 1.00000
  Rh2 Rh 0.24868 0.43612 0.38055 1.00000
  Rh3 Rh 0.24868 0.94444 0.56388 1.00000
  Rh4 Rh 0.75132 0.38055 0.94444 1.00000
  Rh5 Rh 0.75132 0.56388 0.61945 1.00000
  Rh6 Rh 0.75132 0.05556 0.43612 1.00000
  Rh7 Rh 0.25217 0.11182 0.25425 1.00000
  Rh8 Rh 0.25217 0.14243 0.88818 1.00000
  Rh9 Rh 0.25217 0.74575 0.85757 1.00000
  Rh10 Rh 0.74783 0.88818 0.74575 1.00000
  Rh11 Rh 0.74783 0.85757 0.11182 1.00000
  Rh12 Rh 0.74783 0.25425 0.14243 1.00000

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