K2Sr3Ca4Pu(Cu2O9)2

Alexandria ALEX

Alex-ID: agm010444877 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

K2Sr3Ca4Pu(Cu2O9)2

Alex-ID

agm010444877

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

469.49

Å³

晶胞参数 a

3.7422

晶胞参数 b

7.9934

晶胞参数 c

16.0472

α 角

99.35

β 角

97.17

γ 角

91.28

组成

元素组成（原子分数）

组成信息

化学式

K2Sr3Ca4Pu(Cu2O9)2

2.00 · 6.3%

3.00 · 9.4%

4.00 · 12.5%

1.00 · 3.1%

4.00 · 12.5%

18.00 · 56.3%

能量与稳定性

凸包上方能量

0.2562

eV/atom

形成能

-2.1426

eV/atom

校正后总能量

-204.0633

原始总能量

-191.4221

电子结构

间接带隙

0.0000

直接带隙

0.0233

费米能级态密度

14.9964

总磁矩

3.4500

μB

其他信息

原型 ID

AB2C3D4E4F18_5_spg1

分解产物

KO4 Sr(CuO2)2 Ca2Cu2O5 KCuO2 KSr2PuO6 CaO

计算时间

2024-07-12 12:13:20.674880

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: agm010444877).

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 agm010444877
data_agm010444877
_cell_length_a     3.74223
_cell_length_b     7.99340
_cell_length_c     16.04721
_cell_angle_alpha  99.35453
_cell_angle_beta   97.16694
_cell_angle_gamma  91.28199
_cell_volume       469.49183
_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
  K1 K 0.98930 0.01145 0.02453 1.00000
  K2 K 0.94010 0.50611 0.97255 1.00000
  Sr1 Sr 0.28012 0.12613 0.60781 1.00000
  Sr2 Sr 0.26879 0.60871 0.60250 1.00000
  Sr3 Sr 0.66927 0.81599 0.42063 1.00000
  Ca1 Ca 0.39372 0.74199 0.84756 1.00000
  Ca2 Ca 0.39884 0.16840 0.84342 1.00000
  Ca3 Ca 0.50618 0.35807 0.12595 1.00000
  Ca4 Ca 0.58440 0.77382 0.15848 1.00000
  Pu1 Pu 0.65763 0.29723 0.43072 1.00000
  Cu1 Cu 0.92401 0.42034 0.74076 1.00000
  Cu2 Cu 0.85331 0.91414 0.73815 1.00000
  Cu3 Cu 0.10300 0.51318 0.25778 1.00000
  Cu4 Cu 0.18003 0.14027 0.25983 1.00000
  O1 O 0.75153 0.39168 0.62903 1.00000
  O2 O 0.34222 0.90549 0.71748 1.00000
  O3 O 0.84015 0.65884 0.74440 1.00000
  O4 O 0.85172 0.17584 0.73866 1.00000
  O5 O 0.61247 0.57875 0.27076 1.00000
  O6 O 0.53922 0.08100 0.34444 1.00000
  O7 O 0.15292 0.35247 0.33654 1.00000
  O8 O 0.12296 0.92965 0.20007 1.00000
  O9 O 0.46235 0.25690 0.98702 1.00000
  O10 O 0.47952 0.75820 0.00305 1.00000
  O11 O 0.27047 0.45055 0.83473 1.00000
  O12 O 0.91592 0.95490 0.86168 1.00000
  O13 O 0.04816 0.57022 0.14735 1.00000
  O14 O 0.00548 0.23490 0.16992 1.00000
  O15 O 0.21011 0.32230 0.49528 1.00000
  O16 O 0.22225 0.83485 0.51470 1.00000
  O17 O 0.70647 0.53456 0.47452 1.00000
  O18 O 0.71737 0.11306 0.49968 1.00000

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