Bi6IrPt3

Alexandria ALEX

Alex-ID: agm003579596 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Bi6IrPt3

Alex-ID

agm003579596

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

497.89

Å³

晶胞参数 a

7.4441

晶胞参数 b

6.7446

晶胞参数 c

9.9235

α 角

90.00

β 角

92.14

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Bi6IrPt3

12.00 · 60.0%

2.00 · 10.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.1331

eV/atom

形成能

-0.0903

eV/atom

校正后总能量

-102.6279

原始总能量

-102.6279

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.7987

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_419_spg14

分解产物

Bi2Pt Ir

计算时间

2022-03-29 14:49:24.901789

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: agm003579596).

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 agm003579596
data_agm003579596
_cell_length_a     7.44411
_cell_length_b     6.74465
_cell_length_c     9.92355
_cell_angle_alpha  90.00000
_cell_angle_beta   92.14090
_cell_angle_gamma  90.00000
_cell_volume       497.89287
_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
  Bi1 Bi 0.66354 0.14163 0.90712 1.00000
  Bi2 Bi 0.67608 0.15686 0.57748 1.00000
  Bi3 Bi 0.68047 0.51816 0.25451 1.00000
  Bi4 Bi 0.31953 0.48184 0.74549 1.00000
  Bi5 Bi 0.32392 0.84314 0.42252 1.00000
  Bi6 Bi 0.33646 0.85837 0.09288 1.00000
  Bi7 Bi 0.16354 0.35837 0.40712 1.00000
  Bi8 Bi 0.17608 0.34314 0.07748 1.00000
  Bi9 Bi 0.18047 0.98184 0.75451 1.00000
  Bi10 Bi 0.81953 0.01816 0.24549 1.00000
  Bi11 Bi 0.82392 0.65686 0.92252 1.00000
  Bi12 Bi 0.83646 0.64163 0.59288 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.54041 0.83052 0.72040 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  Pt3 Pt 0.45959 0.16948 0.27960 1.00000
  Pt4 Pt 0.04041 0.66948 0.22040 1.00000
  Pt5 Pt 0.00000 0.00000 0.50000 1.00000
  Pt6 Pt 0.95959 0.33052 0.77960 1.00000

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