Navigation

HEAS Data Platform · Materials Science Database

Pm2PrHo4

Alexandria ALEX

Alex-ID: agm005874595 · Space group: R3m (#160)

Basic Information

Formula
Pm2PrHo4
Alex-ID
agm005874595
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
230.43
ų
Cell a
3.6296
Å
Cell b
3.6282
Å
Cell c
20.3172
Å
α angle
95.15
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PrHo4
Pm
2.00 · 28.6%
Pr
1.00 · 14.3%
Ho
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
0.0186
eV/atom
Corrected total energy
-32.4693
eV
Raw total energy
-32.4693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.3729
Total magnetisation
0.0057
μB

Additional Information

Prototype ID

AB2C4_847_spg8

Decomposition

Pm2Ho7 Pm2Pr Pr

Computed at

2023-10-19 17:53:43

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: agm005874595).

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 agm005874595
data_agm005874595
_cell_length_a     3.62961
_cell_length_b     3.62818
_cell_length_c     20.31720
_cell_angle_alpha  95.14963
_cell_angle_beta   89.99999
_cell_angle_gamma  120.01303
_cell_volume       230.43060
_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 0.61979 0.23958 0.09462 1.00000
  Pm2 Pm 0.71323 0.42646 0.38020 1.00000
  Pr1 Pr 0.80957 0.61915 0.66798 1.00000
  Ho1 Ho 0.90585 0.81170 0.95123 1.00000
  Ho2 Ho 0.42697 0.85393 0.52211 1.00000
  Ho3 Ho 0.00004 0.00008 0.23794 1.00000
  Ho4 Ho 0.52595 0.05191 0.81391 1.00000
Get direct link