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Ho2Er3Mg

Alexandria ALEX

Alex-ID: agm034343299 · Space group: Cmmm (#65)

Basic Information

Formula
Ho2Er3Mg
Alex-ID
agm034343299
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
178.45
ų
Cell a
9.1982
Å
Cell b
9.1982
Å
Cell c
3.7106
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Er3Mg
Ho
2.00 · 33.3%
Er
3.00 · 50.0%
Mg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
0.0054
eV/atom
Corrected total energy
-24.4080
eV
Raw total energy
-24.4080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3377
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

HoErMg HoEr5 Ho2Mg

Computed at

2025-04-13 16:41:49

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: agm034343299).

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 agm034343299
data_agm034343299
_cell_length_a     9.19816
_cell_length_b     9.19816
_cell_length_c     3.71061
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.36085
_cell_volume       178.44551
_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 0.64528 0.35472 0.50000 1.00000
  Ho2 Ho 0.35472 0.64528 0.50000 1.00000
  Er1 Er 0.81550 0.18450 0.00000 1.00000
  Er2 Er 0.18450 0.81550 0.00000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
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