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Ho2(TmSc)5

Alexandria ALEX

Alex-ID: agm003374495 · 空间群: C2/m (#12)

基础信息

化学式
Ho2(TmSc)5
Alex-ID
agm003374495
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
333.23
ų
晶胞参数 a
4.7978
Å
晶胞参数 b
7.5990
Å
晶胞参数 c
10.7635
Å
α 角
115.05
°
β 角
90.00
°
γ 角
108.40
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2(TmSc)5
Ho
2.00 · 16.7%
Tm
5.00 · 41.7%
Sc
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0555
eV/atom
形成能
0.0505
eV/atom
校正后总能量
-62.5666
eV
原始总能量
-62.5666
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0164
eV
费米能级态密度
18.1653
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_18_spg12

分解产物

HoTm5 HoTm2 Sc

计算时间

2022-02-08 21:24:05.923809

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: agm003374495).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003374495
data_agm003374495
_cell_length_a     4.79781
_cell_length_b     7.59904
_cell_length_c     10.76350
_cell_angle_alpha  115.04996
_cell_angle_beta   90.00000
_cell_angle_gamma  108.40216
_cell_volume       333.22948
_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 0.08349 0.16697 0.74640 1.00000
  Ho2 Ho 0.91651 0.83303 0.25360 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.66509 0.33019 0.99962 1.00000
  Tm3 Tm 0.58736 0.17473 0.25202 1.00000
  Tm4 Tm 0.41264 0.82527 0.74798 1.00000
  Tm5 Tm 0.33491 0.66981 0.00038 1.00000
  Sc1 Sc 0.17049 0.34099 0.50114 1.00000
  Sc2 Sc 0.75052 0.50104 0.74696 1.00000
  Sc3 Sc 0.24948 0.49896 0.25304 1.00000
  Sc4 Sc 0.82951 0.65901 0.49886 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
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