MnB12(H5O12)2

Alexandria ALEX

Alex-ID: agm005264844 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

MnB12(H5O12)2

Alex-ID

agm005264844

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

889.59

Å³

晶胞参数 a

8.6995

晶胞参数 b

8.8482

晶胞参数 c

11.8061

α 角

78.21

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

MnB12(H5O12)2

2.00 · 2.1%

24.00 · 25.5%

20.00 · 21.3%

48.00 · 51.1%

能量与稳定性

凸包上方能量

0.0039

eV/atom

形成能

-2.3555

eV/atom

校正后总能量

-702.7999

原始总能量

-665.7283

电子结构

间接带隙

4.6873

直接带隙

4.6879

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

AB10C12D24_0_spg14

分解产物

MnB4O7 B(HO)3 BHO2

计算时间

2023-05-19 18:56:22.242296

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: agm005264844).

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 agm005264844
data_agm005264844
_cell_length_a     8.69951
_cell_length_b     8.84820
_cell_length_c     11.80608
_cell_angle_alpha  78.20545
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       889.58639
_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
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  B1 B 0.54930 0.13843 0.21471 1.00000
  B2 B 0.04930 0.36157 0.78529 1.00000
  B3 B 0.45070 0.86157 0.78529 1.00000
  B4 B 0.95070 0.63843 0.21471 1.00000
  B5 B 0.40351 0.38600 0.15702 1.00000
  B6 B 0.90351 0.11400 0.84298 1.00000
  B7 B 0.59649 0.61400 0.84298 1.00000
  B8 B 0.09649 0.88600 0.15702 1.00000
  B9 B 0.41055 0.20708 0.02945 1.00000
  B10 B 0.91055 0.29292 0.97055 1.00000
  B11 B 0.58945 0.79292 0.97055 1.00000
  B12 B 0.08945 0.70708 0.02945 1.00000
  B13 B 0.79989 0.06160 0.34962 1.00000
  B14 B 0.29989 0.43840 0.65038 1.00000
  B15 B 0.20011 0.93840 0.65038 1.00000
  B16 B 0.70011 0.56160 0.34962 1.00000
  B17 B 0.74879 0.25751 0.47162 1.00000
  B18 B 0.24879 0.24249 0.52838 1.00000
  B19 B 0.25121 0.74249 0.52838 1.00000
  B20 B 0.75121 0.75751 0.47162 1.00000
  B21 B 0.51555 0.29714 0.58324 1.00000
  B22 B 0.01555 0.20286 0.41676 1.00000
  B23 B 0.48445 0.70286 0.41676 1.00000
  B24 B 0.98445 0.79714 0.58324 1.00000
  H1 H 0.40455 0.55215 0.24609 1.00000
  H2 H 0.90455 0.94785 0.75391 1.00000
  H3 H 0.59545 0.44785 0.75391 1.00000
  H4 H 0.09545 0.05215 0.24609 1.00000
  H5 H 0.40907 0.07563 0.91184 1.00000
  H6 H 0.90907 0.42437 0.08816 1.00000
  H7 H 0.59093 0.92437 0.08816 1.00000
  H8 H 0.09093 0.57563 0.91184 1.00000
  H9 H 0.78294 0.19861 0.17402 1.00000
  H10 H 0.28294 0.30139 0.82598 1.00000
  H11 H 0.21706 0.80139 0.82598 1.00000
  H12 H 0.71706 0.69861 0.17402 1.00000
  H13 H 0.62965 0.99627 0.72306 1.00000
  H14 H 0.12965 0.50373 0.27694 1.00000
  H15 H 0.37035 0.00373 0.27694 1.00000
  H16 H 0.87035 0.49627 0.72306 1.00000
  H17 H 0.87859 0.85285 0.31216 1.00000
  H18 H 0.37859 0.64715 0.68784 1.00000
  H19 H 0.12141 0.14715 0.68784 1.00000
  H20 H 0.62141 0.35285 0.31216 1.00000
  O1 O 0.51484 0.29962 0.22469 1.00000
  O2 O 0.01484 0.20038 0.77531 1.00000
  O3 O 0.48516 0.70038 0.77531 1.00000
  O4 O 0.98516 0.79962 0.22469 1.00000
  O5 O 0.35120 0.33946 0.05872 1.00000
  O6 O 0.85120 0.16054 0.94128 1.00000
  O7 O 0.64880 0.66054 0.94128 1.00000
  O8 O 0.14880 0.83946 0.05872 1.00000
  O9 O 0.51054 0.11125 0.10043 1.00000
  O10 O 0.01054 0.38875 0.89957 1.00000
  O11 O 0.48946 0.88875 0.89957 1.00000
  O12 O 0.98946 0.61125 0.10043 1.00000
  O13 O 0.72275 0.11853 0.23152 1.00000
  O14 O 0.22275 0.38147 0.76848 1.00000
  O15 O 0.27725 0.88147 0.76848 1.00000
  O16 O 0.77725 0.61853 0.23152 1.00000
  O17 O 0.34400 0.51714 0.18499 1.00000
  O18 O 0.84400 0.98286 0.81501 1.00000
  O19 O 0.65600 0.48286 0.81501 1.00000
  O20 O 0.15600 0.01714 0.18499 1.00000
  O21 O 0.36839 0.17606 0.92399 1.00000
  O22 O 0.86839 0.32394 0.07601 1.00000
  O23 O 0.63161 0.82394 0.07601 1.00000
  O24 O 0.13161 0.67606 0.92399 1.00000
  O25 O 0.80042 0.88836 0.36665 1.00000
  O26 O 0.30042 0.61164 0.63335 1.00000
  O27 O 0.19958 0.11164 0.63335 1.00000
  O28 O 0.69958 0.38836 0.36665 1.00000
  O29 O 0.95784 0.11723 0.34095 1.00000
  O30 O 0.45784 0.38277 0.65905 1.00000
  O31 O 0.04216 0.88277 0.65905 1.00000
  O32 O 0.54216 0.61723 0.34095 1.00000
  O33 O 0.71265 0.11036 0.43972 1.00000
  O34 O 0.21265 0.38964 0.56028 1.00000
  O35 O 0.28735 0.88964 0.56028 1.00000
  O36 O 0.78735 0.61036 0.43972 1.00000
  O37 O 0.58403 0.77131 0.48429 1.00000
  O38 O 0.08403 0.72869 0.51571 1.00000
  O39 O 0.41597 0.22869 0.51571 1.00000
  O40 O 0.91597 0.27131 0.48429 1.00000
  O41 O 0.52804 0.97330 0.69476 1.00000
  O42 O 0.02804 0.52670 0.30524 1.00000
  O43 O 0.47196 0.02670 0.30524 1.00000
  O44 O 0.97196 0.47330 0.69476 1.00000
  O45 O 0.67074 0.28191 0.57357 1.00000
  O46 O 0.17074 0.21809 0.42643 1.00000
  O47 O 0.32926 0.71809 0.42643 1.00000
  O48 O 0.82926 0.78191 0.57357 1.00000

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