Ho2Sc3Hg5

Alexandria ALEX

Alex-ID: agm045678433 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ho2Sc3Hg5

Alex-ID

agm045678433

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

466.56

Å³

晶胞参数 a

6.2568

晶胞参数 b

8.0642

晶胞参数 c

10.1363

α 角

108.34

β 角

90.13

γ 角

105.16

组成

元素组成（原子分数）

组成信息

化学式

Ho2Sc3Hg5

4.00 · 20.0%

6.00 · 30.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.0089

eV/atom

形成能

-0.4098

eV/atom

校正后总能量

-68.1077

原始总能量

-68.1077

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

19.9222

总磁矩

0.0409

μB

其他信息

原型 ID

A2B3C5_904_spg12

分解产物

ScHg HoHg

计算时间

2024-12-20 10:01:46

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: agm045678433).

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 agm045678433
data_agm045678433
_cell_length_a     6.25678
_cell_length_b     8.06418
_cell_length_c     10.13630
_cell_angle_alpha  108.33626
_cell_angle_beta   90.13272
_cell_angle_gamma  105.16431
_cell_volume       466.56128
_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
  Ho1 Ho 0.10464 0.79532 0.44892 1.00000
  Ho2 Ho 0.89536 0.20468 0.55108 1.00000
  Ho3 Ho 0.10469 0.79517 0.94890 1.00000
  Ho4 Ho 0.89531 0.20483 0.05110 1.00000
  Sc1 Sc 0.49998 0.00006 0.25000 1.00000
  Sc2 Sc 0.50002 0.99994 0.75000 1.00000
  Sc3 Sc 0.69619 0.60603 0.15130 1.00000
  Sc4 Sc 0.30381 0.39397 0.84870 1.00000
  Sc5 Sc 0.69607 0.60619 0.65131 1.00000
  Sc6 Sc 0.30393 0.39381 0.34869 1.00000
  Hg1 Hg 0.99989 0.99993 0.24992 1.00000
  Hg2 Hg 0.00011 0.00007 0.75008 1.00000
  Hg3 Hg 0.40042 0.20640 0.05176 1.00000
  Hg4 Hg 0.59933 0.79347 0.44810 1.00000
  Hg5 Hg 0.59958 0.79360 0.94824 1.00000
  Hg6 Hg 0.40067 0.20653 0.55190 1.00000
  Hg7 Hg 0.78788 0.40174 0.35026 1.00000
  Hg8 Hg 0.21212 0.59826 0.64974 1.00000
  Hg9 Hg 0.78762 0.40167 0.85006 1.00000
  Hg10 Hg 0.21238 0.59833 0.14994 1.00000

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