Ac2Cu(H3Pt)2

Alexandria ALEX

Alex-ID: agm006602115 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ac2Cu(H3Pt)2

Alex-ID

agm006602115

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

154.95

Å³

晶胞参数 a

6.7156

晶胞参数 b

6.7156

晶胞参数 c

7.4769

α 角

46.24

β 角

46.24

γ 角

43.52

组成

元素组成（原子分数）

组成信息

化学式

Ac2Cu(H3Pt)2

2.00 · 18.2%

1.00 · 9.1%

6.00 · 54.5%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.1256

eV/atom

形成能

-0.5026

eV/atom

校正后总能量

-49.5198

原始总能量

-49.5198

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.8645

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D6_1524_spg2

分解产物

AcH2Pt AcH4Pt Cu

计算时间

2024-02-28 09:43:33.741211

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: agm006602115).

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

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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 agm006602115
data_agm006602115
_cell_length_a     6.71561
_cell_length_b     6.71561
_cell_length_c     7.47685
_cell_angle_alpha  46.23654
_cell_angle_beta   46.23654
_cell_angle_gamma  43.51505
_cell_volume       154.94635
_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
  Ac1 Ac 0.73242 0.73242 0.79279 1.00000
  Ac2 Ac 0.26758 0.26758 0.20721 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  H1 H 0.70261 0.70261 0.20812 1.00000
  H2 H 0.23692 0.76424 0.33902 1.00000
  H3 H 0.23576 0.76308 0.66098 1.00000
  H4 H 0.76308 0.23576 0.66098 1.00000
  H5 H 0.76424 0.23692 0.33902 1.00000
  H6 H 0.29739 0.29739 0.79188 1.00000
  Pt1 Pt 0.99703 0.99703 0.83087 1.00000
  Pt2 Pt 0.00297 0.00297 0.16913 1.00000

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