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Pr6Ho3Mg

Alexandria ALEX

Alex-ID: agm005991874 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Pr6Ho3Mg
Alex-ID
agm005991874
Elements
3
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
699.55
ų
Cell a
3.6100
Å
Cell b
8.9771
Å
Cell c
22.7901
Å
α angle
90.00
°
β angle
108.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Ho3Mg
Pr
12.00 · 60.0%
Ho
6.00 · 30.0%
Mg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2168
eV/atom
Formation energy
0.1939
eV/atom
Corrected total energy
-84.1897
eV
Raw total energy
-84.1897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
26.7415
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1130_spg58

Decomposition

Pr2Ho7 Pr PrMg

Computed at

2023-09-17 18:17:26

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: agm005991874).

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 agm005991874
data_agm005991874
_cell_length_a     3.60996
_cell_length_b     8.97713
_cell_length_c     22.79005
_cell_angle_alpha  90.00118
_cell_angle_beta   108.70541
_cell_angle_gamma  90.00001
_cell_volume       699.54865
_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 0.24875 0.84189 0.87415 1.00000
  Pr2 Pr 0.18173 0.70626 0.59108 1.00000
  Pr3 Pr 0.30036 0.50306 0.14937 1.00000
  Pr4 Pr 0.69964 0.49694 0.85063 1.00000
  Pr5 Pr 0.81827 0.29374 0.40892 1.00000
  Pr6 Pr 0.75125 0.15811 0.12585 1.00000
  Pr7 Pr 0.74887 0.65813 0.37421 1.00000
  Pr8 Pr 0.68182 0.79376 0.09113 1.00000
  Pr9 Pr 0.80023 0.99694 0.64930 1.00000
  Pr10 Pr 0.19977 0.00306 0.35070 1.00000
  Pr11 Pr 0.31818 0.20624 0.90887 1.00000
  Pr12 Pr 0.25113 0.34187 0.62579 1.00000
  Ho1 Ho 0.55032 0.13548 0.77567 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Ho3 Ho 0.44968 0.86452 0.22433 1.00000
  Ho4 Ho 0.05050 0.36453 0.27575 1.00000
  Ho5 Ho 0.00000 0.00000 0.50000 1.00000
  Ho6 Ho 0.94950 0.63547 0.72425 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
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