K2MgMn2P6(HO10)2

Alexandria ALEX

Alex-ID: agm005244659 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

K2MgMn2P6(HO10)2

Alex-ID

agm005244659

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

475.70

Å³

晶胞参数 a

7.4466

晶胞参数 b

7.3277

晶胞参数 c

9.4978

α 角

74.91

β 角

75.99

γ 角

75.51

组成

元素组成（原子分数）

组成信息

化学式

K2MgMn2P6(HO10)2

2.00 · 6.1%

1.00 · 3.0%

2.00 · 6.1%

6.00 · 18.2%

2.00 · 6.1%

20.00 · 60.6%

能量与稳定性

凸包上方能量

0.0530

eV/atom

形成能

-2.5443

eV/atom

校正后总能量

-244.2013

原始总能量

-226.7938

电子结构

间接带隙

3.4326

直接带隙

3.4642

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

AB2C2D2E6F20_2_spg1

分解产物

K2MgP4(HO2)8 KP(HO2)2 KMn6P7O24 KMg6P7O24 KMn(PO3)3

计算时间

2024-10-19 07:03:56

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: agm005244659).

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 agm005244659
data_agm005244659
_cell_length_a     7.44664
_cell_length_b     7.32768
_cell_length_c     9.49780
_cell_angle_alpha  74.90589
_cell_angle_beta   75.98974
_cell_angle_gamma  75.50617
_cell_volume       475.70064
_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 0.42078 0.55065 0.28662 1.00000
  K2 K 0.49813 0.45135 0.81142 1.00000
  Mg1 Mg 0.88429 0.10940 0.53628 1.00000
  Mn1 Mn 0.97823 0.50830 0.98619 1.00000
  Mn2 Mn 0.48499 0.01235 0.49701 1.00000
  P1 P 0.28321 0.14692 0.18393 1.00000
  P2 P 0.14160 0.29138 0.68051 1.00000
  P3 P 0.15148 0.87848 0.78320 1.00000
  P4 P 0.87828 0.11622 0.22605 1.00000
  P5 P 0.82124 0.71133 0.30412 1.00000
  P6 P 0.72717 0.89091 0.80623 1.00000
  H1 H 0.98184 0.51252 0.46946 1.00000
  H2 H 0.49909 0.98541 0.03165 1.00000
  O1 O 0.07837 0.08755 0.27888 1.00000
  O2 O 0.98463 0.30187 0.59121 1.00000
  O3 O 0.24276 0.32691 0.06650 1.00000
  O4 O 0.14167 0.08822 0.80844 1.00000
  O5 O 0.37321 0.16779 0.30357 1.00000
  O6 O 0.09436 0.44580 0.76883 1.00000
  O7 O 0.33576 0.27625 0.58028 1.00000
  O8 O 0.14681 0.73392 0.92751 1.00000
  O9 O 0.38310 0.96172 0.12046 1.00000
  O10 O 0.74439 0.15339 0.37093 1.00000
  O11 O 0.30615 0.83572 0.65314 1.00000
  O12 O 0.65194 0.03026 0.90998 1.00000
  O13 O 0.85545 0.25856 0.08525 1.00000
  O14 O 0.63495 0.75458 0.40883 1.00000
  O15 O 0.82518 0.58723 0.19947 1.00000
  O16 O 0.66403 0.97530 0.65491 1.00000
  O17 O 0.87805 0.91100 0.20061 1.00000
  O18 O 0.72743 0.68042 0.87483 1.00000
  O19 O 0.99384 0.63472 0.39068 1.00000
  O20 O 0.95612 0.90928 0.72442 1.00000

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