Ba6GaPd3

Alexandria ALEX

Alex-ID: agm005990334 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Ba6GaPd3

Alex-ID

agm005990334

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

814.76

Å³

晶胞参数 a

4.5931

晶胞参数 b

11.7123

晶胞参数 c

16.2309

α 角

111.07

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

Ba6GaPd3

12.00 · 60.0%

2.00 · 10.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.0802

eV/atom

形成能

-0.3832

eV/atom

校正后总能量

-67.9521

原始总能量

-67.9521

电子结构

间接带隙

0.0000

直接带隙

0.0039

费米能级态密度

14.1676

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_323_spg11

分解产物

Ba2GaPd Ba2Pd

计算时间

2023-10-11 16:24:46

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: agm005990334).

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 agm005990334
data_agm005990334
_cell_length_a     4.59315
_cell_length_b     11.71226
_cell_length_c     16.23089
_cell_angle_alpha  111.07399
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       814.75917
_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 0.75000 0.51364 0.61274 1.00000
  Ba2 Ba 0.25000 0.48636 0.38726 1.00000
  Ba3 Ba 0.75000 0.83462 0.09152 1.00000
  Ba4 Ba 0.25000 0.16538 0.90848 1.00000
  Ba5 Ba 0.75000 0.44285 0.09420 1.00000
  Ba6 Ba 0.25000 0.55715 0.90580 1.00000
  Ba7 Ba 0.75000 0.75001 0.32244 1.00000
  Ba8 Ba 0.25000 0.24999 0.67756 1.00000
  Ba9 Ba 0.75000 0.13288 0.41265 1.00000
  Ba10 Ba 0.25000 0.86712 0.58735 1.00000
  Ba11 Ba 0.75000 0.84733 0.83217 1.00000
  Ba12 Ba 0.25000 0.15267 0.16783 1.00000
  Ga1 Ga 0.75000 0.08408 0.73809 1.00000
  Ga2 Ga 0.25000 0.91592 0.26191 1.00000
  Pd1 Pd 0.75000 0.31928 0.83948 1.00000
  Pd2 Pd 0.25000 0.68072 0.16052 1.00000
  Pd3 Pd 0.75000 0.67188 0.49170 1.00000
  Pd4 Pd 0.25000 0.32812 0.50830 1.00000
  Pd5 Pd 0.75000 0.08179 0.02434 1.00000
  Pd6 Pd 0.25000 0.91821 0.97566 1.00000

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