K3Mn(BO2)5

Alexandria ALEX

Alex-ID: agm010366271 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

K3Mn(BO2)5

Alex-ID

agm010366271

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

1,098.37

Å³

晶胞参数 a

7.8826

晶胞参数 b

7.8826

晶胞参数 c

19.8108

α 角

86.53

β 角

86.53

γ 角

116.08

组成

元素组成（原子分数）

组成信息

化学式

K3Mn(BO2)5

12.00 · 15.8%

4.00 · 5.3%

20.00 · 26.3%

40.00 · 52.6%

能量与稳定性

凸包上方能量

0.0013

eV/atom

形成能

-2.6822

eV/atom

校正后总能量

-585.6287

原始总能量

-550.8137

电子结构

间接带隙

3.4865

直接带隙

3.5702

费米能级态密度

0.0000

总磁矩

20.0000

μB

其他信息

原型 ID

AB3C5D10_17_spg15

分解产物

K3Mn(BO2)5

计算时间

2024-08-25 00:08:34.323520

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: agm010366271).

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 agm010366271
data_agm010366271
_cell_length_a     7.88263
_cell_length_b     7.88263
_cell_length_c     19.81077
_cell_angle_alpha  86.53306
_cell_angle_beta   86.53306
_cell_angle_gamma  116.08141
_cell_volume       1098.37124
_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 0.84054 0.01867 0.92879 1.00000
  K2 K 0.98133 0.15946 0.57121 1.00000
  K3 K 0.15946 0.98133 0.07121 1.00000
  K4 K 0.01867 0.84054 0.42879 1.00000
  K5 K 0.38321 0.55891 0.92483 1.00000
  K6 K 0.44109 0.61679 0.57517 1.00000
  K7 K 0.61679 0.44109 0.07517 1.00000
  K8 K 0.55891 0.38321 0.42483 1.00000
  K9 K 0.12569 0.87431 0.75000 1.00000
  K10 K 0.87431 0.12569 0.25000 1.00000
  K11 K 0.62377 0.37623 0.75000 1.00000
  K12 K 0.37623 0.62377 0.25000 1.00000
  Mn1 Mn 0.37169 0.04903 0.89440 1.00000
  Mn2 Mn 0.95097 0.62831 0.60560 1.00000
  Mn3 Mn 0.62831 0.95097 0.10560 1.00000
  Mn4 Mn 0.04903 0.37169 0.39440 1.00000
  B1 B 0.00941 0.69114 0.92077 1.00000
  B2 B 0.30886 0.99059 0.57923 1.00000
  B3 B 0.99059 0.30886 0.07923 1.00000
  B4 B 0.69114 0.00941 0.42077 1.00000
  B5 B 0.71251 0.39285 0.92107 1.00000
  B6 B 0.60715 0.28749 0.57893 1.00000
  B7 B 0.28749 0.60715 0.07893 1.00000
  B8 B 0.39285 0.71251 0.42107 1.00000
  B9 B 0.99458 0.45253 0.83657 1.00000
  B10 B 0.54747 0.00542 0.66343 1.00000
  B11 B 0.00542 0.54747 0.16343 1.00000
  B12 B 0.45253 0.99458 0.33657 1.00000
  B13 B 0.18865 0.27935 0.80347 1.00000
  B14 B 0.72065 0.81135 0.69653 1.00000
  B15 B 0.81135 0.72065 0.19653 1.00000
  B16 B 0.27935 0.18865 0.30347 1.00000
  B17 B 0.08703 0.43197 0.71210 1.00000
  B18 B 0.56803 0.91297 0.78790 1.00000
  B19 B 0.91297 0.56803 0.28790 1.00000
  B20 B 0.43197 0.08703 0.21210 1.00000
  O1 O 0.10746 0.85867 0.94614 1.00000
  O2 O 0.14133 0.89254 0.55386 1.00000
  O3 O 0.89254 0.14133 0.05386 1.00000
  O4 O 0.85867 0.10746 0.44614 1.00000
  O5 O 0.08724 0.63508 0.86692 1.00000
  O6 O 0.36492 0.91276 0.63308 1.00000
  O7 O 0.91276 0.36492 0.13308 1.00000
  O8 O 0.63508 0.08724 0.36692 1.00000
  O9 O 0.81894 0.56954 0.94760 1.00000
  O10 O 0.43046 0.18106 0.55240 1.00000
  O11 O 0.18106 0.43046 0.05240 1.00000
  O12 O 0.56954 0.81894 0.44760 1.00000
  O13 O 0.79470 0.34514 0.86629 1.00000
  O14 O 0.65486 0.20530 0.63371 1.00000
  O15 O 0.20530 0.65486 0.13371 1.00000
  O16 O 0.34514 0.79470 0.36629 1.00000
  O17 O 0.53371 0.27946 0.94907 1.00000
  O18 O 0.72054 0.46629 0.55093 1.00000
  O19 O 0.46629 0.72054 0.05093 1.00000
  O20 O 0.27946 0.53371 0.44907 1.00000
  O21 O 0.09696 0.33831 0.85205 1.00000
  O22 O 0.66169 0.90304 0.64795 1.00000
  O23 O 0.90304 0.66169 0.14795 1.00000
  O24 O 0.33831 0.09696 0.35205 1.00000
  O25 O 0.99920 0.49063 0.76237 1.00000
  O26 O 0.50937 0.00080 0.73763 1.00000
  O27 O 0.00080 0.50937 0.23763 1.00000
  O28 O 0.49063 0.99920 0.26237 1.00000
  O29 O 0.18320 0.32502 0.73351 1.00000
  O30 O 0.67498 0.81680 0.76649 1.00000
  O31 O 0.81680 0.67498 0.26649 1.00000
  O32 O 0.32502 0.18320 0.23351 1.00000
  O33 O 0.28318 0.18042 0.82111 1.00000
  O34 O 0.81958 0.71682 0.67889 1.00000
  O35 O 0.71682 0.81958 0.17889 1.00000
  O36 O 0.18042 0.28318 0.32111 1.00000
  O37 O 0.08505 0.47280 0.64522 1.00000
  O38 O 0.52720 0.91495 0.85478 1.00000
  O39 O 0.91495 0.52720 0.35478 1.00000
  O40 O 0.47280 0.08505 0.14522 1.00000

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