CoB6(H3O4)4

Alexandria ALEX

Alex-ID: agm006733985 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

CoB6(H3O4)4

Alex-ID

agm006733985

元素数

位点数

140

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,289.13

Å³

晶胞参数 a

10.4745

晶胞参数 b

10.8142

晶胞参数 c

11.4201

α 角

85.24

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

CoB6(H3O4)4

4.00 · 2.9%

24.00 · 17.1%

48.00 · 34.3%

64.00 · 45.7%

能量与稳定性

凸包上方能量

0.0145

eV/atom

形成能

-2.0121

eV/atom

校正后总能量

-943.2840

原始总能量

-890.8414

电子结构

间接带隙

3.2784

直接带隙

3.2784

费米能级态密度

0.0000

总磁矩

12.0001

μB

其他信息

原型 ID

AB6C12D16_0_spg14

分解产物

CoB4O7 Co4B6O13 B(HO)3

计算时间

2024-10-23 03:52:19.839571

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: agm006733985).

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 agm006733985
data_agm006733985
_cell_length_a     10.47454
_cell_length_b     10.81416
_cell_length_c     11.42005
_cell_angle_alpha  85.24079
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1289.12765
_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
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.00000 1.00000
  Co4 Co 0.50000 0.00000 0.50000 1.00000
  B1 B 0.89764 0.58898 0.24195 1.00000
  B2 B 0.39764 0.41102 0.25805 1.00000
  B3 B 0.10236 0.41102 0.75805 1.00000
  B4 B 0.60236 0.58898 0.74195 1.00000
  B5 B 0.89128 0.75318 0.39720 1.00000
  B6 B 0.39128 0.24682 0.10280 1.00000
  B7 B 0.10872 0.24682 0.60280 1.00000
  B8 B 0.60872 0.75318 0.89720 1.00000
  B9 B 0.11059 0.69288 0.30664 1.00000
  B10 B 0.61059 0.30712 0.19336 1.00000
  B11 B 0.88941 0.30712 0.69336 1.00000
  B12 B 0.38941 0.69288 0.80664 1.00000
  B13 B 0.09141 0.59819 0.11605 1.00000
  B14 B 0.59141 0.40181 0.38395 1.00000
  B15 B 0.90859 0.40181 0.88395 1.00000
  B16 B 0.40859 0.59819 0.61605 1.00000
  B17 B 0.08280 0.89678 0.38606 1.00000
  B18 B 0.58280 0.10322 0.11394 1.00000
  B19 B 0.91720 0.10322 0.61394 1.00000
  B20 B 0.41720 0.89678 0.88606 1.00000
  B21 B 0.69933 0.70279 0.28665 1.00000
  B22 B 0.19933 0.29721 0.21335 1.00000
  B23 B 0.30067 0.29721 0.71335 1.00000
  B24 B 0.80067 0.70279 0.78665 1.00000
  H1 H 0.83327 0.42707 0.32573 1.00000
  H2 H 0.33327 0.57293 0.17427 1.00000
  H3 H 0.16673 0.57293 0.67427 1.00000
  H4 H 0.66673 0.42707 0.82573 1.00000
  H5 H 0.22068 0.60189 0.44599 1.00000
  H6 H 0.72068 0.39811 0.05401 1.00000
  H7 H 0.77932 0.39811 0.55401 1.00000
  H8 H 0.27932 0.60189 0.94599 1.00000
  H9 H 0.81644 0.66029 0.55121 1.00000
  H10 H 0.31644 0.33971 0.94879 1.00000
  H11 H 0.18356 0.33971 0.44879 1.00000
  H12 H 0.68356 0.66029 0.05121 1.00000
  H13 H 0.52480 0.64843 0.23582 1.00000
  H14 H 0.02480 0.35157 0.26418 1.00000
  H15 H 0.47520 0.35157 0.76418 1.00000
  H16 H 0.97520 0.64843 0.73582 1.00000
  H17 H 0.10257 0.50930 0.96502 1.00000
  H18 H 0.60257 0.49070 0.53498 1.00000
  H19 H 0.89743 0.49070 0.03498 1.00000
  H20 H 0.39743 0.50930 0.46502 1.00000
  H21 H 0.09404 0.05640 0.46740 1.00000
  H22 H 0.59404 0.94360 0.03260 1.00000
  H23 H 0.90596 0.94360 0.53260 1.00000
  H24 H 0.40596 0.05640 0.96740 1.00000
  H25 H 0.83234 0.07598 0.81735 1.00000
  H26 H 0.33234 0.92402 0.68265 1.00000
  H27 H 0.16766 0.92402 0.18265 1.00000
  H28 H 0.66766 0.07598 0.31735 1.00000
  H29 H 0.80278 0.93504 0.86739 1.00000
  H30 H 0.30278 0.06496 0.63261 1.00000
  H31 H 0.19722 0.06496 0.13261 1.00000
  H32 H 0.69722 0.93504 0.36739 1.00000
  H33 H 0.97868 0.20490 0.12815 1.00000
  H34 H 0.47868 0.79510 0.37185 1.00000
  H35 H 0.02132 0.79510 0.87185 1.00000
  H36 H 0.52132 0.20490 0.62815 1.00000
  H37 H 0.83837 0.15820 0.10439 1.00000
  H38 H 0.33837 0.84180 0.39561 1.00000
  H39 H 0.16163 0.84180 0.89561 1.00000
  H40 H 0.66163 0.15820 0.60439 1.00000
  H41 H 0.21241 0.07413 0.88900 1.00000
  H42 H 0.71241 0.92587 0.61100 1.00000
  H43 H 0.78759 0.92587 0.11100 1.00000
  H44 H 0.28759 0.07413 0.38900 1.00000
  H45 H 0.10380 0.16337 0.82778 1.00000
  H46 H 0.60380 0.83663 0.67222 1.00000
  H47 H 0.89620 0.83663 0.17222 1.00000
  H48 H 0.39620 0.16337 0.32778 1.00000
  O1 O 0.91423 0.47382 0.32217 1.00000
  O2 O 0.41423 0.52618 0.17783 1.00000
  O3 O 0.08577 0.52618 0.67783 1.00000
  O4 O 0.58577 0.47382 0.82217 1.00000
  O5 O 0.13363 0.60825 0.41023 1.00000
  O6 O 0.63363 0.39175 0.08977 1.00000
  O7 O 0.86637 0.39175 0.58977 1.00000
  O8 O 0.36637 0.60825 0.91023 1.00000
  O9 O 0.88971 0.65989 0.49822 1.00000
  O10 O 0.38971 0.34011 0.00178 1.00000
  O11 O 0.11029 0.34011 0.50178 1.00000
  O12 O 0.61029 0.65989 0.99822 1.00000
  O13 O 0.56805 0.71132 0.28021 1.00000
  O14 O 0.06805 0.28868 0.21979 1.00000
  O15 O 0.43195 0.28868 0.71979 1.00000
  O16 O 0.93195 0.71132 0.78021 1.00000
  O17 O 0.15278 0.55991 0.01876 1.00000
  O18 O 0.65278 0.44009 0.48124 1.00000
  O19 O 0.84722 0.44009 0.98124 1.00000
  O20 O 0.34722 0.55991 0.51876 1.00000
  O21 O 0.13759 0.00797 0.40798 1.00000
  O22 O 0.63759 0.99203 0.09202 1.00000
  O23 O 0.86241 0.99203 0.59202 1.00000
  O24 O 0.36241 0.00797 0.90798 1.00000
  O25 O 0.96332 0.69732 0.29706 1.00000
  O26 O 0.46332 0.30268 0.20294 1.00000
  O27 O 0.03668 0.30268 0.70294 1.00000
  O28 O 0.53668 0.69732 0.79706 1.00000
  O29 O 0.96225 0.57565 0.13012 1.00000
  O30 O 0.46225 0.42435 0.36988 1.00000
  O31 O 0.03775 0.42435 0.86988 1.00000
  O32 O 0.53775 0.57565 0.63012 1.00000
  O33 O 0.76393 0.61990 0.22370 1.00000
  O34 O 0.26393 0.38010 0.27630 1.00000
  O35 O 0.23607 0.38010 0.77630 1.00000
  O36 O 0.73607 0.61990 0.72370 1.00000
  O37 O 0.76200 0.78346 0.35531 1.00000
  O38 O 0.26200 0.21654 0.14469 1.00000
  O39 O 0.23800 0.21654 0.64469 1.00000
  O40 O 0.73800 0.78346 0.85531 1.00000
  O41 O 0.96074 0.86603 0.42337 1.00000
  O42 O 0.46074 0.13397 0.07663 1.00000
  O43 O 0.03926 0.13397 0.57663 1.00000
  O44 O 0.53926 0.86603 0.92337 1.00000
  O45 O 0.15550 0.81996 0.32181 1.00000
  O46 O 0.65550 0.18004 0.17819 1.00000
  O47 O 0.84450 0.18004 0.67819 1.00000
  O48 O 0.34450 0.81996 0.82181 1.00000
  O49 O 0.16287 0.65319 0.19763 1.00000
  O50 O 0.66287 0.34681 0.30237 1.00000
  O51 O 0.83713 0.34681 0.80237 1.00000
  O52 O 0.33713 0.65319 0.69763 1.00000
  O53 O 0.84346 0.01413 0.88482 1.00000
  O54 O 0.34346 0.98587 0.61518 1.00000
  O55 O 0.15654 0.98587 0.11518 1.00000
  O56 O 0.65654 0.01413 0.38482 1.00000
  O57 O 0.12756 0.11315 0.89938 1.00000
  O58 O 0.62756 0.88685 0.60062 1.00000
  O59 O 0.87244 0.88685 0.10062 1.00000
  O60 O 0.37244 0.11315 0.39938 1.00000
  O61 O 0.92594 0.15816 0.07421 1.00000
  O62 O 0.42594 0.84184 0.42579 1.00000
  O63 O 0.07406 0.84184 0.92579 1.00000
  O64 O 0.57406 0.15816 0.57421 1.00000

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