Mg10Si(B4Ir9)2

Alexandria ALEX

Alex-ID: agm009018249 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Mg10Si(B4Ir9)2

Alex-ID

agm009018249

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

973.20

Å³

晶胞参数 a

18.2009

晶胞参数 b

18.2009

晶胞参数 c

2.9378

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

Mg10Si(B4Ir9)2

20.00 · 27.0%

2.00 · 2.7%

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

-0.5092

eV/atom

校正后总能量

-506.2569

原始总能量

-506.2569

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.5140

总磁矩

0.0000

μB

其他信息

原型 ID

AB8C10D18_0_spg127

分解产物

Mg10Si(B4Ir9)2

计算时间

2024-10-03 01:49:25.886182

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: agm009018249).

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 agm009018249
data_agm009018249
_cell_length_a     18.20093
_cell_length_b     18.20093
_cell_length_c     2.93776
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       973.20389
_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 0.55259 0.05259 0.00000 1.00000
  Mg2 Mg 0.44741 0.94741 0.00000 1.00000
  Mg3 Mg 0.05259 0.44741 0.00000 1.00000
  Mg4 Mg 0.94741 0.55259 0.00000 1.00000
  Mg5 Mg 0.02857 0.18699 0.00000 1.00000
  Mg6 Mg 0.97143 0.81301 0.00000 1.00000
  Mg7 Mg 0.18699 0.97143 0.00000 1.00000
  Mg8 Mg 0.52857 0.31301 0.00000 1.00000
  Mg9 Mg 0.81301 0.02857 0.00000 1.00000
  Mg10 Mg 0.47143 0.68699 0.00000 1.00000
  Mg11 Mg 0.68699 0.52857 0.00000 1.00000
  Mg12 Mg 0.31301 0.47143 0.00000 1.00000
  Mg13 Mg 0.21090 0.71090 0.00000 1.00000
  Mg14 Mg 0.78910 0.28910 0.00000 1.00000
  Mg15 Mg 0.71090 0.78910 0.00000 1.00000
  Mg16 Mg 0.28910 0.21090 0.00000 1.00000
  Mg17 Mg 0.66818 0.16818 0.00000 1.00000
  Mg18 Mg 0.33182 0.83182 0.00000 1.00000
  Mg19 Mg 0.16818 0.33182 0.00000 1.00000
  Mg20 Mg 0.83182 0.66818 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.00000 1.00000
  B1 B 0.33205 0.04122 0.00000 1.00000
  B2 B 0.66795 0.95878 0.00000 1.00000
  B3 B 0.04122 0.66795 0.00000 1.00000
  B4 B 0.83205 0.45878 0.00000 1.00000
  B5 B 0.95878 0.33205 0.00000 1.00000
  B6 B 0.16795 0.54122 0.00000 1.00000
  B7 B 0.54122 0.83205 0.00000 1.00000
  B8 B 0.45878 0.16795 0.00000 1.00000
  B9 B 0.16602 0.12536 0.00000 1.00000
  B10 B 0.83398 0.87464 0.00000 1.00000
  B11 B 0.12536 0.83398 0.00000 1.00000
  B12 B 0.66602 0.37464 0.00000 1.00000
  B13 B 0.87464 0.16602 0.00000 1.00000
  B14 B 0.33398 0.62536 0.00000 1.00000
  B15 B 0.62536 0.66602 0.00000 1.00000
  B16 B 0.37464 0.33398 0.00000 1.00000
  Ir1 Ir 0.24961 0.08729 0.50000 1.00000
  Ir2 Ir 0.75039 0.91271 0.50000 1.00000
  Ir3 Ir 0.08729 0.75039 0.50000 1.00000
  Ir4 Ir 0.74961 0.41271 0.50000 1.00000
  Ir5 Ir 0.91271 0.24961 0.50000 1.00000
  Ir6 Ir 0.25039 0.58729 0.50000 1.00000
  Ir7 Ir 0.58729 0.74961 0.50000 1.00000
  Ir8 Ir 0.41271 0.25039 0.50000 1.00000
  Ir9 Ir 0.04423 0.32258 0.50000 1.00000
  Ir10 Ir 0.95577 0.67742 0.50000 1.00000
  Ir11 Ir 0.32258 0.95577 0.50000 1.00000
  Ir12 Ir 0.54423 0.17742 0.50000 1.00000
  Ir13 Ir 0.67742 0.04423 0.50000 1.00000
  Ir14 Ir 0.45577 0.82258 0.50000 1.00000
  Ir15 Ir 0.82258 0.54423 0.50000 1.00000
  Ir16 Ir 0.17742 0.45577 0.50000 1.00000
  Ir17 Ir 0.15468 0.20989 0.50000 1.00000
  Ir18 Ir 0.84532 0.79011 0.50000 1.00000
  Ir19 Ir 0.20989 0.84532 0.50000 1.00000
  Ir20 Ir 0.65468 0.29011 0.50000 1.00000
  Ir21 Ir 0.79011 0.15468 0.50000 1.00000
  Ir22 Ir 0.34532 0.70989 0.50000 1.00000
  Ir23 Ir 0.70989 0.65468 0.50000 1.00000
  Ir24 Ir 0.29011 0.34532 0.50000 1.00000
  Ir25 Ir 0.09277 0.06713 0.50000 1.00000
  Ir26 Ir 0.90723 0.93287 0.50000 1.00000
  Ir27 Ir 0.06713 0.90723 0.50000 1.00000
  Ir28 Ir 0.59277 0.43287 0.50000 1.00000
  Ir29 Ir 0.93287 0.09277 0.50000 1.00000
  Ir30 Ir 0.40723 0.56713 0.50000 1.00000
  Ir31 Ir 0.56713 0.59277 0.50000 1.00000
  Ir32 Ir 0.43287 0.40723 0.50000 1.00000
  Ir33 Ir 0.08822 0.58822 0.50000 1.00000
  Ir34 Ir 0.91178 0.41178 0.50000 1.00000
  Ir35 Ir 0.58822 0.91178 0.50000 1.00000
  Ir36 Ir 0.41178 0.08822 0.50000 1.00000

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