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Ho3Mg2Sc

Alexandria ALEX

Alex-ID: agm034690554 · Space group: Cmmm (#65)

Basic Information

Formula
Ho3Mg2Sc
Alex-ID
agm034690554
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
163.52
ų
Cell a
8.5491
Å
Cell b
8.5491
Å
Cell c
3.7534
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Mg2Sc
Ho
3.00 · 50.0%
Mg
2.00 · 33.3%
Sc
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.0132
eV/atom
Corrected total energy
-23.3354
eV
Raw total energy
-23.3354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
7.3065
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Ho3Mg2 Sc

Computed at

2025-04-13 16:35:02

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: agm034690554).

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 agm034690554
data_agm034690554
_cell_length_a     8.54906
_cell_length_b     8.54906
_cell_length_c     3.75335
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.41053
_cell_volume       163.51545
_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 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.16692 0.83308 0.50000 1.00000
  Ho3 Ho 0.83308 0.16692 0.50000 1.00000
  Mg1 Mg 0.66483 0.33517 0.00000 1.00000
  Mg2 Mg 0.33517 0.66483 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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