Yb19(Mg4H27)2

Alexandria ALEX

Alex-ID: agm005275974 · 空间群: Im-3 (#204)

Alexandria Database API

基础信息

化学式

Yb19(Mg4H27)2

Alex-ID

agm005275974

元素数

位点数

空间群

Im-3 (#204)

晶系

cubic

体积

853.93

Å³

晶胞参数 a

10.3518

晶胞参数 b

10.3518

晶胞参数 c

10.3518

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Yb19(Mg4H27)2

19.00 · 23.5%

8.00 · 9.9%

54.00 · 66.7%

能量与稳定性

凸包上方能量

0.0051

eV/atom

形成能

-0.5752

eV/atom

校正后总能量

-263.2881

原始总能量

-263.2881

电子结构

间接带隙

0.1301

直接带隙

0.1703

费米能级态密度

121.8235

总磁矩

4.0387

μB

其他信息

原型 ID

A8B19C54_0_spg204

分解产物

MgH2 YbH2

计算时间

2023-03-23 03:37:43.969119

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: agm005275974).

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 agm005275974
data_agm005275974
_cell_length_a     10.35177
_cell_length_b     10.35177
_cell_length_c     10.35177
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       853.92826
_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
  Yb1 Yb 0.31263 0.96533 0.65270 1.00000
  Yb2 Yb 0.68737 0.03467 0.34730 1.00000
  Yb3 Yb 0.31263 0.65993 0.34730 1.00000
  Yb4 Yb 0.68737 0.34007 0.65270 1.00000
  Yb5 Yb 0.65270 0.31263 0.96533 1.00000
  Yb6 Yb 0.34730 0.68737 0.03467 1.00000
  Yb7 Yb 0.34730 0.31263 0.65993 1.00000
  Yb8 Yb 0.65270 0.68737 0.34007 1.00000
  Yb9 Yb 0.96533 0.65270 0.31263 1.00000
  Yb10 Yb 0.03467 0.34730 0.68737 1.00000
  Yb11 Yb 0.65993 0.34730 0.31263 1.00000
  Yb12 Yb 0.34007 0.65270 0.68737 1.00000
  Yb13 Yb 0.33292 0.00000 0.33292 1.00000
  Yb14 Yb 0.66708 1.00000 0.66708 1.00000
  Yb15 Yb 0.33292 0.33292 0.00000 1.00000
  Yb16 Yb 0.66708 0.66708 1.00000 1.00000
  Yb17 Yb 0.00000 0.33292 0.33292 1.00000
  Yb18 Yb 1.00000 0.66708 0.66708 1.00000
  Yb19 Yb 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.31826 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.31826 1.00000
  Mg3 Mg 0.00000 0.31826 0.00000 1.00000
  Mg4 Mg 0.68174 0.68174 0.68174 1.00000
  Mg5 Mg 0.68174 1.00000 1.00000 1.00000
  Mg6 Mg 1.00000 1.00000 0.68174 1.00000
  Mg7 Mg 1.00000 0.68174 1.00000 1.00000
  Mg8 Mg 0.31826 0.31826 0.31826 1.00000
  H1 H 0.42777 0.94465 0.14848 1.00000
  H2 H 0.20383 0.05535 0.48311 1.00000
  H3 H 0.79617 0.27929 0.85152 1.00000
  H4 H 0.57223 0.72071 0.51689 1.00000
  H5 H 0.14848 0.42777 0.94465 1.00000
  H6 H 0.48311 0.20383 0.05535 1.00000
  H7 H 0.85152 0.79617 0.27929 1.00000
  H8 H 0.51689 0.57223 0.72071 1.00000
  H9 H 0.94465 0.14848 0.42777 1.00000
  H10 H 0.05535 0.48311 0.20383 1.00000
  H11 H 0.27929 0.85152 0.79617 1.00000
  H12 H 0.72071 0.51689 0.57223 1.00000
  H13 H 0.57223 0.05535 0.85152 1.00000
  H14 H 0.79617 0.94465 0.51689 1.00000
  H15 H 0.20383 0.72071 0.14848 1.00000
  H16 H 0.42777 0.27929 0.48311 1.00000
  H17 H 0.85152 0.57223 0.05535 1.00000
  H18 H 0.51689 0.79617 0.94465 1.00000
  H19 H 0.14848 0.20383 0.72071 1.00000
  H20 H 0.48311 0.42777 0.27929 1.00000
  H21 H 0.05535 0.85152 0.57223 1.00000
  H22 H 0.94465 0.51689 0.79617 1.00000
  H23 H 0.72071 0.14848 0.20383 1.00000
  H24 H 0.27929 0.48311 0.42777 1.00000
  H25 H 0.39666 0.21574 0.81908 1.00000
  H26 H 0.60334 0.78426 0.18092 1.00000
  H27 H 0.39666 0.57757 0.18092 1.00000
  H28 H 0.60334 0.42243 0.81908 1.00000
  H29 H 0.81908 0.39666 0.21574 1.00000
  H30 H 0.18092 0.60334 0.78426 1.00000
  H31 H 0.18092 0.39666 0.57757 1.00000
  H32 H 0.81908 0.60334 0.42243 1.00000
  H33 H 0.21574 0.81908 0.39666 1.00000
  H34 H 0.78426 0.18092 0.60334 1.00000
  H35 H 0.57757 0.18092 0.39666 1.00000
  H36 H 0.42243 0.81908 0.60334 1.00000
  H37 H 0.17283 0.06538 0.89255 1.00000
  H38 H 0.82717 0.93462 0.10745 1.00000
  H39 H 0.17283 0.28028 0.10745 1.00000
  H40 H 0.82717 0.71972 0.89255 1.00000
  H41 H 0.89255 0.17283 0.06538 1.00000
  H42 H 0.10745 0.82717 0.93462 1.00000
  H43 H 0.10745 0.17283 0.28028 1.00000
  H44 H 0.89255 0.82717 0.71972 1.00000
  H45 H 0.06538 0.89255 0.17283 1.00000
  H46 H 0.93462 0.10745 0.82717 1.00000
  H47 H 0.28028 0.10745 0.17283 1.00000
  H48 H 0.71972 0.89255 0.82717 1.00000
  H49 H 0.61315 0.50000 0.11315 1.00000
  H50 H 0.38685 0.50000 0.88685 1.00000
  H51 H 0.11315 0.61315 0.50000 1.00000
  H52 H 0.88685 0.38685 0.50000 1.00000
  H53 H 0.50000 0.11315 0.61315 1.00000
  H54 H 0.50000 0.88685 0.38685 1.00000

获取直接链接