Pu4Mg2Mn5

Alexandria ALEX

Alex-ID: agm013056089 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Pu4Mg2Mn5

Alex-ID

agm013056089

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

386.32

Å³

晶胞参数 a

5.5305

晶胞参数 b

5.9487

晶胞参数 c

12.5292

α 角

109.95

β 角

93.94

γ 角

90.56

组成

元素组成（原子分数）

组成信息

化学式

Pu4Mg2Mn5

8.00 · 36.4%

4.00 · 18.2%

10.00 · 45.5%

能量与稳定性

凸包上方能量

0.2188

eV/atom

形成能

0.2188

eV/atom

校正后总能量

-207.9161

原始总能量

-207.9161

电子结构

间接带隙

0.0000

直接带隙

0.0005

费米能级态密度

30.0896

总磁矩

3.3889

μB

其他信息

原型 ID

A2B4C5_1815_spg2

分解产物

Pu Mg Mn

计算时间

2024-06-04 19:34:07.328983

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: agm013056089).

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 agm013056089
data_agm013056089
_cell_length_a     5.53050
_cell_length_b     5.94875
_cell_length_c     12.52924
_cell_angle_alpha  109.94621
_cell_angle_beta   93.94236
_cell_angle_gamma  90.55940
_cell_volume       386.31977
_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 0.00565 0.74583 0.11750 1.00000
  Pu2 Pu 0.99435 0.25417 0.88250 1.00000
  Pu3 Pu 0.49466 0.57298 0.88165 1.00000
  Pu4 Pu 0.50534 0.42702 0.11835 1.00000
  Pu5 Pu 0.28449 0.73797 0.74287 1.00000
  Pu6 Pu 0.71551 0.26203 0.25713 1.00000
  Pu7 Pu 0.21390 0.11358 0.26971 1.00000
  Pu8 Pu 0.78610 0.88642 0.73029 1.00000
  Mg1 Mg 0.31184 0.11442 0.61425 1.00000
  Mg2 Mg 0.18557 0.66947 0.37190 1.00000
  Mg3 Mg 0.68816 0.88558 0.38575 1.00000
  Mg4 Mg 0.81443 0.33053 0.62810 1.00000
  Mn1 Mn 0.25002 0.00155 0.00304 1.00000
  Mn2 Mn 0.74998 0.99845 0.99696 1.00000
  Mn3 Mn 0.46828 0.19822 0.87057 1.00000
  Mn4 Mn 0.53172 0.80178 0.12943 1.00000
  Mn5 Mn 0.03325 0.38750 0.12901 1.00000
  Mn6 Mn 0.96675 0.61250 0.87099 1.00000
  Mn7 Mn 0.08390 0.25877 0.43645 1.00000
  Mn8 Mn 0.91610 0.74123 0.56355 1.00000
  Mn9 Mn 0.61345 0.39235 0.42500 1.00000
  Mn10 Mn 0.38655 0.60765 0.57500 1.00000

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