Mg10FeSn(BO5)4

Alexandria ALEX

Alex-ID: agm010699962 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Mg10FeSn(BO5)4

Alex-ID

agm010699962

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

718.07

Å³

晶胞参数 a

6.1351

晶胞参数 b

9.8438

晶胞参数 c

12.8826

α 角

85.76

β 角

103.76

γ 角

108.15

组成

元素组成（原子分数）

组成信息

化学式

Mg10FeSn(BO5)4

20.00 · 27.8%

2.00 · 2.8%

8.00 · 11.1%

40.00 · 55.6%

能量与稳定性

凸包上方能量

0.0048

eV/atom

形成能

-2.8624

eV/atom

校正后总能量

-514.6666

原始总能量

-481.1090

电子结构

间接带隙

0.5905

直接带隙

0.5907

费米能级态密度

-0.7828

总磁矩

7.8417

μB

其他信息

原型 ID

ABC4D10E20_0_spg2

分解产物

Mg3(BO3)2 Mg5Sn(BO5)2 Mg2FeBO5 MgO8 MgO

计算时间

2024-12-12 12:47:51

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: agm010699962).

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 agm010699962
data_agm010699962
_cell_length_a     6.13508
_cell_length_b     9.84375
_cell_length_c     12.88259
_cell_angle_alpha  85.76456
_cell_angle_beta   103.76422
_cell_angle_gamma  108.14804
_cell_volume       718.07470
_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
  Mg1 Mg 0.61134 0.00075 0.71944 1.00000
  Mg2 Mg 0.38875 0.99924 0.28056 1.00000
  Mg3 Mg 0.24773 0.99479 0.50064 1.00000
  Mg4 Mg 0.75245 0.00521 0.49936 1.00000
  Mg5 Mg 0.75950 0.99992 0.00002 1.00000
  Mg6 Mg 0.24036 0.00008 0.99998 1.00000
  Mg7 Mg 0.74652 0.49992 0.49999 1.00000
  Mg8 Mg 0.25364 0.50008 0.50001 1.00000
  Mg9 Mg 0.88095 0.49334 0.78156 1.00000
  Mg10 Mg 0.11894 0.50665 0.21844 1.00000
  Mg11 Mg 0.24219 0.48742 0.99701 1.00000
  Mg12 Mg 0.75767 0.51258 0.00299 1.00000
  Mg13 Mg 0.10937 0.00075 0.71941 1.00000
  Mg14 Mg 0.89072 0.99925 0.28059 1.00000
  Mg15 Mg 0.60493 0.50661 0.21844 1.00000
  Mg16 Mg 0.39496 0.49338 0.78156 1.00000
  Mg17 Mg 0.82261 0.76341 0.88122 1.00000
  Mg18 Mg 0.17726 0.23659 0.11877 1.00000
  Mg19 Mg 0.05886 0.73724 0.38100 1.00000
  Mg20 Mg 0.94124 0.26276 0.61899 1.00000
  Fe1 Fe 0.56467 0.74215 0.38754 1.00000
  Fe2 Fe 0.43545 0.25785 0.61246 1.00000
  Sn1 Sn 0.32187 0.75953 0.88384 1.00000
  Sn2 Sn 0.67801 0.24046 0.11616 1.00000
  B1 B 0.54392 0.22775 0.85982 1.00000
  B2 B 0.45603 0.77225 0.14018 1.00000
  B3 B 0.17894 0.72116 0.63640 1.00000
  B4 B 0.82112 0.27884 0.36360 1.00000
  B5 B 0.03904 0.22052 0.85737 1.00000
  B6 B 0.96091 0.77948 0.14263 1.00000
  B7 B 0.68459 0.72825 0.64054 1.00000
  B8 B 0.31546 0.27175 0.35946 1.00000
  O1 O 0.02328 0.61175 0.92163 1.00000
  O2 O 0.97659 0.38825 0.07836 1.00000
  O3 O 0.04691 0.85530 0.23868 1.00000
  O4 O 0.95319 0.14470 0.76131 1.00000
  O5 O 0.75988 0.87767 0.64162 1.00000
  O6 O 0.24023 0.12233 0.35839 1.00000
  O7 O 0.05230 0.14981 0.95520 1.00000
  O8 O 0.94755 0.85018 0.04480 1.00000
  O9 O 0.62429 0.89754 0.85676 1.00000
  O10 O 0.37560 0.10246 0.14324 1.00000
  O11 O 0.59786 0.65180 0.54400 1.00000
  O12 O 0.40230 0.34820 0.45600 1.00000
  O13 O 0.88484 0.88187 0.42286 1.00000
  O14 O 0.11530 0.11813 0.57714 1.00000
  O15 O 0.54203 0.84826 0.23604 1.00000
  O16 O 0.45806 0.15174 0.76396 1.00000
  O17 O 0.69334 0.65076 0.73514 1.00000
  O18 O 0.30655 0.34923 0.26486 1.00000
  O19 O 0.25520 0.86883 0.64122 1.00000
  O20 O 0.74491 0.13117 0.35878 1.00000
  O21 O 0.61818 0.37522 0.86049 1.00000
  O22 O 0.38171 0.62478 0.13951 1.00000
  O23 O 0.71406 0.61221 0.35826 1.00000
  O24 O 0.28604 0.38779 0.64174 1.00000
  O25 O 0.74403 0.38775 0.64174 1.00000
  O26 O 0.25607 0.61225 0.35826 1.00000
  O27 O 0.58026 0.11809 0.57713 1.00000
  O28 O 0.41989 0.88191 0.42288 1.00000
  O29 O 0.09309 0.64444 0.54185 1.00000
  O30 O 0.90706 0.35556 0.45815 1.00000
  O31 O 0.55184 0.14862 0.95539 1.00000
  O32 O 0.44802 0.85138 0.04461 1.00000
  O33 O 0.13040 0.89759 0.85675 1.00000
  O34 O 0.86949 0.10241 0.14325 1.00000
  O35 O 0.11144 0.36986 0.85243 1.00000
  O36 O 0.88845 0.63014 0.14757 1.00000
  O37 O 0.51039 0.61173 0.92164 1.00000
  O38 O 0.48947 0.38826 0.07836 1.00000
  O39 O 0.18795 0.64210 0.73302 1.00000
  O40 O 0.81195 0.35790 0.26698 1.00000

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