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HoErMg

Alexandria ALEX

Alex-ID: agm003599530 · Space group: Pmma (#51)

Basic Information

Formula
HoErMg
Alex-ID
agm003599530
Elements
3
Sites
6
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
171.74
ų
Cell a
5.3612
Å
Cell b
3.4051
Å
Cell c
10.0030
Å
α angle
70.13
°
β angle
89.98
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoErMg
Ho
2.00 · 33.3%
Er
2.00 · 33.3%
Mg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
0.0168
eV/atom
Corrected total energy
-21.3713
eV
Raw total energy
-21.3713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0582
eV
DOS at Fermi level
7.2997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_722_spg51

Decomposition

HoErMg

Computed at

2022-03-07 20:21:08.073490

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: agm003599530).

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 agm003599530
data_agm003599530
_cell_length_a     5.36122
_cell_length_b     3.40513
_cell_length_c     10.00295
_cell_angle_alpha  70.13450
_cell_angle_beta   89.98226
_cell_angle_gamma  89.99273
_cell_volume       171.74400
_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 0.97749 0.05841 0.74917 1.00000
  Ho2 Ho 0.47754 0.22618 0.57921 1.00000
  Er1 Er 0.47724 0.38953 0.91690 1.00000
  Er2 Er 0.97729 0.89474 0.41140 1.00000
  Mg1 Mg 0.47590 0.56364 0.24351 1.00000
  Mg2 Mg 0.97612 0.71967 0.08493 1.00000
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