Pu3GePt2

Alexandria ALEX

Alex-ID: agm005672239 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Pu3GePt2

Alex-ID

agm005672239

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

528.65

Å³

晶胞参数 a

9.1651

晶胞参数 b

8.8667

晶胞参数 c

7.1568

α 角

90.00

β 角

114.64

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pu3GePt2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.1038

eV/atom

形成能

-0.5768

eV/atom

校正后总能量

-253.0005

原始总能量

-253.0005

电子结构

间接带隙

0.0000

直接带隙

0.0003

费米能级态密度

104.8129

总磁矩

22.9713

μB

其他信息

原型 ID

AB2C3_2135_spg14

分解产物

PuGePt Pu5Ge3 PuPt

计算时间

2023-08-19 01:07:48.796007

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: agm005672239).

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 agm005672239
data_agm005672239
_cell_length_a     9.16513
_cell_length_b     8.86669
_cell_length_c     7.15684
_cell_angle_alpha  90.00000
_cell_angle_beta   114.63727
_cell_angle_gamma  89.99999
_cell_volume       528.65080
_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
  Pu1 Pu 0.15689 0.03002 0.95210 1.00000
  Pu2 Pu 0.34311 0.53002 0.54790 1.00000
  Pu3 Pu 0.84311 0.96998 0.04790 1.00000
  Pu4 Pu 0.65689 0.46998 0.45210 1.00000
  Pu5 Pu 0.32807 0.59701 0.02317 1.00000
  Pu6 Pu 0.17193 0.09701 0.47683 1.00000
  Pu7 Pu 0.67193 0.40299 0.97683 1.00000
  Pu8 Pu 0.82807 0.90299 0.52317 1.00000
  Pu9 Pu 0.95264 0.58351 0.25807 1.00000
  Pu10 Pu 0.54736 0.08351 0.24193 1.00000
  Pu11 Pu 0.04736 0.41649 0.74193 1.00000
  Pu12 Pu 0.45264 0.91649 0.75807 1.00000
  Ge1 Ge 0.50124 0.78312 0.40280 1.00000
  Ge2 Ge 0.99876 0.28312 0.09720 1.00000
  Ge3 Ge 0.49876 0.21688 0.59720 1.00000
  Ge4 Ge 0.00124 0.71688 0.90280 1.00000
  Pt1 Pt 0.63549 0.73387 0.14182 1.00000
  Pt2 Pt 0.86451 0.23387 0.35818 1.00000
  Pt3 Pt 0.36451 0.26613 0.85818 1.00000
  Pt4 Pt 0.13549 0.76613 0.64182 1.00000
  Pt5 Pt 0.19454 0.81385 0.28066 1.00000
  Pt6 Pt 0.30546 0.31385 0.21934 1.00000
  Pt7 Pt 0.80546 0.18615 0.71934 1.00000
  Pt8 Pt 0.69454 0.68615 0.78066 1.00000

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