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Ac2(PuMn)3

Alexandria ALEX

Alex-ID: agm009463299 · 空间群: Immm (#71)

基础信息

化学式
Ac2(PuMn)3
Alex-ID
agm009463299
元素数
3
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
209.84
ų
晶胞参数 a
4.3341
Å
晶胞参数 b
4.0365
Å
晶胞参数 c
12.3515
Å
α 角
80.69
°
β 角
100.10
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2(PuMn)3
Ac
2.00 · 25.0%
Pu
3.00 · 37.5%
Mn
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.1783
eV/atom
形成能
0.1783
eV/atom
校正后总能量
-77.2952
eV
原始总能量
-77.2952
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
24.8064
总磁矩
9.6168
μB

其他信息

原型 ID

A2B3C3_133_spg2

分解产物

Ac Pu Mn

计算时间

2024-03-07 03:48:25.431354

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: agm009463299).

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 agm009463299
data_agm009463299
_cell_length_a     4.33415
_cell_length_b     4.03645
_cell_length_c     12.35151
_cell_angle_alpha  80.68627
_cell_angle_beta   100.10064
_cell_angle_gamma  90.00426
_cell_volume       209.84183
_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 0.19314 0.80689 0.38584 1.00000
  Ac2 Ac 0.80686 0.19311 0.61416 1.00000
  Pu1 Pu 0.59974 0.40040 0.19875 1.00000
  Pu2 Pu 0.40026 0.59960 0.80125 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Mn1 Mn 0.05823 0.94225 0.11663 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.94177 0.05775 0.88337 1.00000
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