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PmHo2Mg3

Alexandria ALEX

Alex-ID: agm071671024 · Space group: P6/mmm (#191)

Basic Information

Formula
PmHo2Mg3
Alex-ID
agm071671024
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
179.22
ų
Cell a
6.1151
Å
Cell b
6.1151
Å
Cell c
5.5342
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHo2Mg3
Pm
1.00 · 16.7%
Ho
2.00 · 33.3%
Mg
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2029
eV/atom
Formation energy
0.1131
eV/atom
Corrected total energy
-18.0128
eV
Raw total energy
-18.0128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2397
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_659_spg191

Decomposition

PmHoMg2 PmMg3 Ho2Mg

Computed at

2025-04-13 19:21:32

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: agm071671024).

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 agm071671024
data_agm071671024
_cell_length_a     6.11510
_cell_length_b     6.11510
_cell_length_c     5.53416
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       179.22095
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.66667 0.33333 0.00000 1.00000
  Ho2 Ho 0.33333 0.66667 0.00000 1.00000
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
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