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U8MnPt4

Alexandria ALEX

Alex-ID: agm098008663 · 空间群: Cm (#8)

基础信息

化学式
U8MnPt4
Alex-ID
agm098008663
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
262.17
ų
晶胞参数 a
4.4946
Å
晶胞参数 b
8.0790
Å
晶胞参数 c
8.0804
Å
α 角
64.20
°
β 角
95.98
°
γ 角
95.99
°

组成

元素组成(原子分数)
组成信息
化学式
U8MnPt4
U
8.00 · 61.5%
Mn
1.00 · 7.7%
Pt
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.2147
eV/atom
形成能
-0.2499
eV/atom
校正后总能量
-127.0760
eV
原始总能量
-127.0760
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
27.3585
总磁矩
3.6565
μB

其他信息

原型 ID

AB4C8_2019_spg44

分解产物

UMn U UPt

计算时间

2025-06-16 22:19:24

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: agm098008663).

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 agm098008663
data_agm098008663
_cell_length_a     4.49463
_cell_length_b     8.07901
_cell_length_c     8.08040
_cell_angle_alpha  64.20270
_cell_angle_beta   95.98171
_cell_angle_gamma  95.99108
_cell_volume       262.16516
_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
  U1 U 0.87703 0.15693 0.15684 1.00000
  U2 U 0.56507 0.68099 0.19722 1.00000
  U3 U 0.70109 0.64733 0.64758 1.00000
  U4 U 0.56486 0.19714 0.68083 1.00000
  U5 U 0.30708 0.79736 0.39344 1.00000
  U6 U 0.44590 0.28961 0.28948 1.00000
  U7 U 0.30674 0.39321 0.79726 1.00000
  U8 U 0.42118 0.80232 0.80250 1.00000
  Mn1 Mn 0.36919 0.09274 0.09290 1.00000
  Pt1 Pt 0.99811 0.94004 0.93978 1.00000
  Pt2 Pt 0.96380 0.54742 0.02421 1.00000
  Pt3 Pt 0.01626 0.43079 0.43066 1.00000
  Pt4 Pt 0.96369 0.02412 0.54731 1.00000
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