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PrHo2Mg3

Alexandria ALEX

Alex-ID: agm034842528 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
PrHo2Mg3
Alex-ID
agm034842528
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
167.46
ų
Cell a
8.5361
Å
Cell b
8.5361
Å
Cell c
3.8336
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHo2Mg3
Pr
1.00 · 16.7%
Ho
2.00 · 33.3%
Mg
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-0.0810
eV/atom
Corrected total energy
-19.2107
eV
Raw total energy
-19.2107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2001
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_1433_spg44

Decomposition

Ho2Mg Pr2HoMg3 PrMg3

Computed at

2025-04-15 06:46:09

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: agm034842528).

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 agm034842528
data_agm034842528
_cell_length_a     8.53608
_cell_length_b     8.53608
_cell_length_c     3.83363
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.16657
_cell_volume       167.45945
_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
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.16713 0.83287 0.00000 1.00000
  Ho2 Ho 0.83287 0.16713 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.67011 0.32989 0.50000 1.00000
  Mg3 Mg 0.32989 0.67011 0.50000 1.00000
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