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Ac2UBe2Pt7

Alexandria ALEX

Alex-ID: agm034333321 · 空间群: C2/m (#12)

基础信息

化学式
Ac2UBe2Pt7
Alex-ID
agm034333321
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
232.70
ų
晶胞参数 a
4.1563
Å
晶胞参数 b
4.1563
Å
晶胞参数 c
13.5839
Å
α 角
84.76
°
β 角
84.76
°
γ 角
89.66
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2UBe2Pt7
Ac
2.00 · 16.7%
U
1.00 · 8.3%
Be
2.00 · 16.7%
Pt
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0423
eV/atom
形成能
-0.8538
eV/atom
校正后总能量
-79.8192
eV
原始总能量
-79.8192
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0051
eV
费米能级态密度
11.3722
总磁矩
2.0920
μB

其他信息

原型 ID

AB2C2D7_13_spg12

分解产物

AcBe2Pt3 AcPt UPt3

计算时间

2024-11-09 12:45:12.663785

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: agm034333321).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm034333321
data_agm034333321
_cell_length_a     4.15627
_cell_length_b     4.15627
_cell_length_c     13.58394
_cell_angle_alpha  84.76447
_cell_angle_beta   84.76447
_cell_angle_gamma  89.66470
_cell_volume       232.70271
_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 0.09712 0.09712 0.14909 1.00000
  Ac2 Ac 0.90288 0.90288 0.85091 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.42769 0.42769 0.74099 1.00000
  Be2 Be 0.57231 0.57231 0.25901 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.61360 0.61360 0.08340 1.00000
  Pt3 Pt 0.38640 0.38640 0.91660 1.00000
  Pt4 Pt 0.54606 0.04691 0.34225 1.00000
  Pt5 Pt 0.04691 0.54606 0.34225 1.00000
  Pt6 Pt 0.95309 0.45394 0.65775 1.00000
  Pt7 Pt 0.45394 0.95309 0.65775 1.00000
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