Ca6Pu2Mn2Fe2O15

Alexandria ALEX

Alex-ID: agm010153580 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Ca6Pu2Mn2Fe2O15

Alex-ID

agm010153580

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

428.08

Å³

晶胞参数 a

14.3133

晶胞参数 b

5.7004

晶胞参数 c

5.8974

α 角

62.83

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ca6Pu2Mn2Fe2O15

6.00 · 22.2%

2.00 · 7.4%

15.00 · 55.6%

能量与稳定性

凸包上方能量

0.1403

eV/atom

形成能

-2.7893

eV/atom

校正后总能量

-225.6235

原始总能量

-206.2615

电子结构

间接带隙

0.3134

直接带隙

0.3481

费米能级态密度

4.0457

总磁矩

28.0060

μB

其他信息

原型 ID

A2B2C2D6E15_0_spg38

分解产物

Mn(FeO2)2 MnO PuO2 CaO

计算时间

2024-05-31 08:29:55.841091

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: agm010153580).

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 agm010153580
data_agm010153580
_cell_length_a     14.31326
_cell_length_b     5.70043
_cell_length_c     5.89738
_cell_angle_alpha  62.82884
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       428.07746
_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
  Ca1 Ca 0.18077 0.28888 0.39073 1.00000
  Ca2 Ca 0.81923 0.28888 0.39073 1.00000
  Ca3 Ca 0.00000 0.94263 0.98875 1.00000
  Ca4 Ca 0.62807 0.58209 0.79144 1.00000
  Ca5 Ca 0.37193 0.58209 0.79144 1.00000
  Ca6 Ca 0.50000 0.95561 0.14856 1.00000
  Pu1 Pu 0.24317 0.01128 0.97834 1.00000
  Pu2 Pu 0.75683 0.01128 0.97834 1.00000
  Mn1 Mn 0.60298 0.40578 0.34933 1.00000
  Mn2 Mn 0.39702 0.40578 0.34933 1.00000
  Fe1 Fe 0.11446 0.64808 0.63174 1.00000
  Fe2 Fe 0.88554 0.64808 0.63174 1.00000
  O1 O 0.12738 0.72072 0.28003 1.00000
  O2 O 0.11295 0.27284 0.81971 1.00000
  O3 O 0.20631 0.83791 0.71141 1.00000
  O4 O 0.87262 0.72072 0.28003 1.00000
  O5 O 0.88705 0.27284 0.81971 1.00000
  O6 O 0.79369 0.83791 0.71141 1.00000
  O7 O 0.37081 0.78965 0.05179 1.00000
  O8 O 0.29646 0.24031 0.15751 1.00000
  O9 O 0.30079 0.33080 0.62569 1.00000
  O10 O 0.62919 0.78965 0.05179 1.00000
  O11 O 0.70354 0.24031 0.15751 1.00000
  O12 O 0.69921 0.33080 0.62569 1.00000
  O13 O 0.00000 0.80458 0.67390 1.00000
  O14 O 0.50000 0.58688 0.53011 1.00000
  O15 O 0.50000 0.35449 0.13169 1.00000

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