Mg3Al12CoGe4(BO9)4

Alexandria ALEX

Alex-ID: agm010282975 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Mg3Al12CoGe4(BO9)4

Alex-ID

agm010282975

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

701.99

Å³

晶胞参数 a

10.5082

晶胞参数 b

5.8446

晶胞参数 c

11.4302

α 角

90.00

β 角

90.05

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Mg3Al12CoGe4(BO9)4

3.00 · 5.0%

12.00 · 20.0%

1.00 · 1.7%

4.00 · 6.7%

36.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.0176

eV/atom

校正后总能量

-461.5685

原始总能量

-434.4120

电子结构

间接带隙

3.2825

直接带隙

3.2932

费米能级态密度

0.0000

总磁矩

3.0007

μB

其他信息

原型 ID

AB3C4D4E12F36_0_spg6

分解产物

Mg3Al12CoGe4(BO9)4

计算时间

2025-02-06 22:47:43

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: agm010282975).

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 agm010282975
data_agm010282975
_cell_length_a     10.50816
_cell_length_b     5.84460
_cell_length_c     11.43016
_cell_angle_alpha  90.00000
_cell_angle_beta   90.05194
_cell_angle_gamma  90.00000
_cell_volume       701.99443
_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 0.09089 0.00000 0.77589 1.00000
  Mg2 Mg 0.59181 0.50000 0.72445 1.00000
  Mg3 Mg 0.90886 0.50000 0.22447 1.00000
  Al1 Al 0.49930 0.75058 0.50124 1.00000
  Al2 Al 0.00028 0.25000 0.00028 1.00000
  Al3 Al 0.49930 0.24942 0.50124 1.00000
  Al4 Al 0.00028 0.75000 0.00028 1.00000
  Al5 Al 0.27489 0.00000 0.04977 1.00000
  Al6 Al 0.22518 0.00000 0.55134 1.00000
  Al7 Al 0.72619 0.50000 0.94903 1.00000
  Al8 Al 0.77401 0.50000 0.44909 1.00000
  Al9 Al 0.99983 0.74994 0.50018 1.00000
  Al10 Al 0.50026 0.25029 0.99863 1.00000
  Al11 Al 0.99983 0.25006 0.50018 1.00000
  Al12 Al 0.50026 0.74971 0.99863 1.00000
  Co1 Co 0.41032 0.00000 0.27250 1.00000
  Ge1 Ge 0.06654 0.00000 0.23664 1.00000
  Ge2 Ge 0.43352 0.00000 0.73585 1.00000
  Ge3 Ge 0.93409 0.50000 0.76390 1.00000
  Ge4 Ge 0.56550 0.50000 0.26319 1.00000
  B1 B 0.24850 0.50000 0.49960 1.00000
  B2 B 0.25140 0.50000 0.99829 1.00000
  B3 B 0.75098 0.00000 0.50081 1.00000
  B4 B 0.74903 0.00000 0.00076 1.00000
  O1 O 0.95375 0.50000 0.40230 1.00000
  O2 O 0.54638 0.50000 0.90195 1.00000
  O3 O 0.04534 0.00000 0.59800 1.00000
  O4 O 0.45461 0.00000 0.09500 1.00000
  O5 O 0.31951 0.70426 0.99738 1.00000
  O6 O 0.18033 0.29577 0.49952 1.00000
  O7 O 0.68099 0.20445 0.00088 1.00000
  O8 O 0.81914 0.79569 0.50089 1.00000
  O9 O 0.68099 0.79555 0.00088 1.00000
  O10 O 0.81914 0.20431 0.50089 1.00000
  O11 O 0.31951 0.29574 0.99738 1.00000
  O12 O 0.18033 0.70423 0.49952 1.00000
  O13 O 0.23435 0.00000 0.20619 1.00000
  O14 O 0.26569 0.00000 0.70829 1.00000
  O15 O 0.76649 0.50000 0.79257 1.00000
  O16 O 0.73309 0.50000 0.29228 1.00000
  O17 O 0.38288 0.00000 0.48845 1.00000
  O18 O 0.11766 0.00000 0.98445 1.00000
  O19 O 0.61723 0.50000 0.51534 1.00000
  O20 O 0.88264 0.50000 0.01595 1.00000
  O21 O 0.02447 0.00000 0.38604 1.00000
  O22 O 0.47650 0.00000 0.88511 1.00000
  O23 O 0.97535 0.50000 0.61428 1.00000
  O24 O 0.52362 0.50000 0.11391 1.00000
  O25 O 0.37754 0.50000 0.50212 1.00000
  O26 O 0.12241 0.50000 0.00186 1.00000
  O27 O 0.62206 0.00000 0.49873 1.00000
  O28 O 0.87802 0.00000 0.99863 1.00000
  O29 O 0.50313 0.74064 0.33484 1.00000
  O30 O 0.99665 0.25998 0.83401 1.00000
  O31 O 0.49705 0.24057 0.66710 1.00000
  O32 O 0.00368 0.75994 0.16658 1.00000
  O33 O 0.49705 0.75943 0.66710 1.00000
  O34 O 0.00368 0.24006 0.16658 1.00000
  O35 O 0.50313 0.25936 0.33484 1.00000
  O36 O 0.99665 0.74002 0.83401 1.00000

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