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Ho7Er

Alexandria ALEX

Alex-ID: agm047749892 · Space group: Pmma (#51)

Basic Information

Formula
Ho7Er
Alex-ID
agm047749892
Elements
2
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
490.35
ų
Cell a
6.1013
Å
Cell b
7.0608
Å
Cell c
11.3822
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho7Er
Ho
14.00 · 87.5%
Er
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
0.0060
eV/atom
Corrected total energy
-73.1298
eV
Raw total energy
-73.1298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
22.5447
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB7_222_spg51

Decomposition

Ho7Er2 Ho

Computed at

2024-12-05 08:06:24

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047749892).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm047749892
data_agm047749892
_cell_length_a     6.10129
_cell_length_b     7.06079
_cell_length_c     11.38223
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       490.34536
_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 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.66632 0.50000 0.75000 1.00000
  Ho4 Ho 0.33368 0.50000 0.25000 1.00000
  Ho5 Ho 0.66710 0.00000 0.75000 1.00000
  Ho6 Ho 0.33290 0.00000 0.25000 1.00000
  Ho7 Ho 0.50000 0.24986 0.50000 1.00000
  Ho8 Ho 0.50000 0.24986 0.00000 1.00000
  Ho9 Ho 0.50000 0.75014 0.50000 1.00000
  Ho10 Ho 0.50000 0.75014 0.00000 1.00000
  Ho11 Ho 0.16667 0.24973 0.75000 1.00000
  Ho12 Ho 0.83333 0.24973 0.25000 1.00000
  Ho13 Ho 0.83333 0.75027 0.25000 1.00000
  Ho14 Ho 0.16667 0.75027 0.75000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
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