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HoMg(ScCd)2

Alexandria ALEX

Alex-ID: agm097659506 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
HoMg(ScCd)2
Alex-ID
agm097659506
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
141.90
ų
Cell a
5.0805
Å
Cell b
5.0805
Å
Cell c
6.3482
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoMg(ScCd)2
Ho
1.00 · 16.7%
Mg
1.00 · 16.7%
Sc
2.00 · 33.3%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.2219
eV/atom
Corrected total energy
-22.0149
eV
Raw total energy
-22.0149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8125
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D2_308_spg164

Decomposition

MgSc3Cd2 Ho3MgCd2

Computed at

2025-04-13 23:20:22

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: agm097659506).

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 agm097659506
data_agm097659506
_cell_length_a     5.08046
_cell_length_b     5.08046
_cell_length_c     6.34816
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       141.90082
_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 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.33333 0.66667 0.82831 1.00000
  Sc2 Sc 0.66667 0.33333 0.17169 1.00000
  Cd1 Cd 0.33333 0.66667 0.29891 1.00000
  Cd2 Cd 0.66667 0.33333 0.70109 1.00000
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