KMnB(PO4)2

Alexandria ALEX

Alex-ID: agm010929916 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

KMnB(PO4)2

Alex-ID

agm010929916

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

736.86

Å³

晶胞参数 a

9.3157

晶胞参数 b

9.3157

晶胞参数 c

8.4942

α 角

88.89

β 角

91.11

γ 角

89.67

组成

元素组成（原子分数）

组成信息

化学式

KMnB(PO4)2

4.00 · 7.7%

8.00 · 15.4%

32.00 · 61.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.6957

eV/atom

校正后总能量

-409.9136

原始总能量

-380.7170

电子结构

间接带隙

4.1915

直接带隙

4.2045

费米能级态密度

0.0000

总磁矩

20.0000

μB

其他信息

原型 ID

ABCD2E8_13_spg15

分解产物

KMnB(PO4)2

计算时间

2025-01-20 13:40:49

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: agm010929916).

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 agm010929916
data_agm010929916
_cell_length_a     9.31570
_cell_length_b     9.31570
_cell_length_c     8.49425
_cell_angle_alpha  88.88707
_cell_angle_beta   91.11293
_cell_angle_gamma  89.67415
_cell_volume       736.85766
_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 0.98163 0.98163 0.75000 1.00000
  K2 K 0.01837 0.01837 0.25000 1.00000
  K3 K 0.40816 0.40816 0.25000 1.00000
  K4 K 0.59184 0.59184 0.75000 1.00000
  Mn1 Mn 0.93185 0.68198 0.04826 1.00000
  Mn2 Mn 0.68198 0.93185 0.45174 1.00000
  Mn3 Mn 0.31802 0.06815 0.54826 1.00000
  Mn4 Mn 0.06815 0.31802 0.95174 1.00000
  B1 B 0.57402 0.20155 0.93085 1.00000
  B2 B 0.20155 0.57402 0.56915 1.00000
  B3 B 0.42598 0.79845 0.06915 1.00000
  B4 B 0.79845 0.42598 0.43085 1.00000
  P1 P 0.05773 0.31072 0.55185 1.00000
  P2 P 0.77150 0.37771 0.09924 1.00000
  P3 P 0.62229 0.22850 0.59924 1.00000
  P4 P 0.37771 0.77150 0.40076 1.00000
  P5 P 0.68928 0.94227 0.05185 1.00000
  P6 P 0.22850 0.62229 0.90076 1.00000
  P7 P 0.94227 0.68928 0.44815 1.00000
  P8 P 0.31072 0.05773 0.94815 1.00000
  O1 O 0.26663 0.57545 0.72993 1.00000
  O2 O 0.27096 0.89629 0.40499 1.00000
  O3 O 0.65952 0.06992 0.93266 1.00000
  O4 O 0.48767 0.19922 0.49639 1.00000
  O5 O 0.17857 0.42409 0.51886 1.00000
  O6 O 0.82143 0.57591 0.48114 1.00000
  O7 O 0.68586 0.99305 0.22068 1.00000
  O8 O 0.00695 0.31414 0.72068 1.00000
  O9 O 0.51233 0.80078 0.50361 1.00000
  O10 O 0.11996 0.16509 0.50554 1.00000
  O11 O 0.73337 0.42455 0.27007 1.00000
  O12 O 0.57545 0.26663 0.77007 1.00000
  O13 O 0.10371 0.72904 0.90499 1.00000
  O14 O 0.34048 0.93008 0.06734 1.00000
  O15 O 0.68874 0.37461 0.54291 1.00000
  O16 O 0.42409 0.17857 0.98114 1.00000
  O17 O 0.99305 0.68586 0.27932 1.00000
  O18 O 0.37461 0.68874 0.95709 1.00000
  O19 O 0.06992 0.65952 0.56734 1.00000
  O20 O 0.16509 0.11996 0.99446 1.00000
  O21 O 0.42455 0.73337 0.22993 1.00000
  O22 O 0.80078 0.51233 0.99639 1.00000
  O23 O 0.62539 0.31126 0.04291 1.00000
  O24 O 0.31414 0.00695 0.77932 1.00000
  O25 O 0.19922 0.48767 0.00361 1.00000
  O26 O 0.83491 0.88004 0.00554 1.00000
  O27 O 0.93008 0.34048 0.43266 1.00000
  O28 O 0.31126 0.62539 0.45709 1.00000
  O29 O 0.88004 0.83491 0.49446 1.00000
  O30 O 0.72904 0.10371 0.59501 1.00000
  O31 O 0.89629 0.27096 0.09501 1.00000
  O32 O 0.57591 0.82143 0.01886 1.00000

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