Mg11(B4Rh9)2

Alexandria ALEX

Alex-ID: agm008293437 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Mg11(B4Rh9)2

Alex-ID

agm008293437

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

969.96

Å³

晶胞参数 a

18.1582

晶胞参数 b

18.1582

晶胞参数 c

2.9418

α 角

90.00

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

Mg11(B4Rh9)2

22.00 · 29.7%

16.00 · 21.6%

36.00 · 48.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5818

eV/atom

校正后总能量

-449.6226

原始总能量

-449.6226

电子结构

间接带隙

0.0000

直接带隙

0.0072

费米能级态密度

21.2418

总磁矩

0.0000

μB

其他信息

原型 ID

A8B11C18_1_spg127

分解产物

Mg11(B4Rh9)2

计算时间

2024-10-03 04:23:20.808002

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: agm008293437).

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 agm008293437
data_agm008293437
_cell_length_a     18.15816
_cell_length_b     18.15816
_cell_length_c     2.94177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       969.95858
_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 0.53238 0.68717 0.00000 1.00000
  Mg2 Mg 0.46762 0.31283 0.00000 1.00000
  Mg3 Mg 0.68717 0.46762 0.00000 1.00000
  Mg4 Mg 0.03238 0.81283 0.00000 1.00000
  Mg5 Mg 0.31283 0.53238 0.00000 1.00000
  Mg6 Mg 0.96762 0.18717 0.00000 1.00000
  Mg7 Mg 0.18717 0.03238 0.00000 1.00000
  Mg8 Mg 0.81283 0.96762 0.00000 1.00000
  Mg9 Mg 0.70447 0.20447 0.00000 1.00000
  Mg10 Mg 0.29553 0.79553 0.00000 1.00000
  Mg11 Mg 0.20447 0.29553 0.00000 1.00000
  Mg12 Mg 0.79553 0.70447 0.00000 1.00000
  Mg13 Mg 0.16918 0.66918 0.00000 1.00000
  Mg14 Mg 0.83082 0.33082 0.00000 1.00000
  Mg15 Mg 0.66918 0.83082 0.00000 1.00000
  Mg16 Mg 0.33082 0.16918 0.00000 1.00000
  Mg17 Mg 0.05269 0.55269 0.00000 1.00000
  Mg18 Mg 0.94731 0.44731 0.00000 1.00000
  Mg19 Mg 0.55269 0.94731 0.00000 1.00000
  Mg20 Mg 0.44731 0.05269 0.00000 1.00000
  Mg21 Mg 0.50000 0.50000 0.00000 1.00000
  Mg22 Mg 0.00000 0.00000 0.00000 1.00000
  B1 B 0.66701 0.62428 0.00000 1.00000
  B2 B 0.33299 0.37572 0.00000 1.00000
  B3 B 0.62428 0.33299 0.00000 1.00000
  B4 B 0.16701 0.87572 0.00000 1.00000
  B5 B 0.37572 0.66701 0.00000 1.00000
  B6 B 0.83299 0.12428 0.00000 1.00000
  B7 B 0.12428 0.16701 0.00000 1.00000
  B8 B 0.87572 0.83299 0.00000 1.00000
  B9 B 0.83271 0.53928 0.00000 1.00000
  B10 B 0.16729 0.46072 0.00000 1.00000
  B11 B 0.53928 0.16729 0.00000 1.00000
  B12 B 0.33271 0.96072 0.00000 1.00000
  B13 B 0.46072 0.83271 0.00000 1.00000
  B14 B 0.66729 0.03928 0.00000 1.00000
  B15 B 0.03928 0.33271 0.00000 1.00000
  B16 B 0.96072 0.66729 0.00000 1.00000
  Rh1 Rh 0.75300 0.58484 0.50000 1.00000
  Rh2 Rh 0.24700 0.41515 0.50000 1.00000
  Rh3 Rh 0.58484 0.24700 0.50000 1.00000
  Rh4 Rh 0.25300 0.91516 0.50000 1.00000
  Rh5 Rh 0.41515 0.75300 0.50000 1.00000
  Rh6 Rh 0.74700 0.08485 0.50000 1.00000
  Rh7 Rh 0.08485 0.25300 0.50000 1.00000
  Rh8 Rh 0.91516 0.74700 0.50000 1.00000
  Rh9 Rh 0.54595 0.82480 0.50000 1.00000
  Rh10 Rh 0.45405 0.17520 0.50000 1.00000
  Rh11 Rh 0.82480 0.45405 0.50000 1.00000
  Rh12 Rh 0.04595 0.67520 0.50000 1.00000
  Rh13 Rh 0.17520 0.54595 0.50000 1.00000
  Rh14 Rh 0.95405 0.32480 0.50000 1.00000
  Rh15 Rh 0.32480 0.04595 0.50000 1.00000
  Rh16 Rh 0.67520 0.95405 0.50000 1.00000
  Rh17 Rh 0.59989 0.57042 0.50000 1.00000
  Rh18 Rh 0.40011 0.42958 0.50000 1.00000
  Rh19 Rh 0.57042 0.40011 0.50000 1.00000
  Rh20 Rh 0.09989 0.92958 0.50000 1.00000
  Rh21 Rh 0.42958 0.59989 0.50000 1.00000
  Rh22 Rh 0.90011 0.07042 0.50000 1.00000
  Rh23 Rh 0.07042 0.09989 0.50000 1.00000
  Rh24 Rh 0.92958 0.90011 0.50000 1.00000
  Rh25 Rh 0.58709 0.08709 0.50000 1.00000
  Rh26 Rh 0.41291 0.91291 0.50000 1.00000
  Rh27 Rh 0.08709 0.41291 0.50000 1.00000
  Rh28 Rh 0.91291 0.58709 0.50000 1.00000
  Rh29 Rh 0.66299 0.70979 0.50000 1.00000
  Rh30 Rh 0.33701 0.29021 0.50000 1.00000
  Rh31 Rh 0.70979 0.33701 0.50000 1.00000
  Rh32 Rh 0.16299 0.79021 0.50000 1.00000
  Rh33 Rh 0.29021 0.66299 0.50000 1.00000
  Rh34 Rh 0.83701 0.20979 0.50000 1.00000
  Rh35 Rh 0.20979 0.16299 0.50000 1.00000
  Rh36 Rh 0.79021 0.83701 0.50000 1.00000

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