Navigation

HEAS Data Platform · Materials Science Database

Pm2Pr2NdHo4

Alexandria ALEX

Alex-ID: agm034364397 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pr2NdHo4
Alex-ID
agm034364397
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.16
ų
Cell a
9.6340
Å
Cell b
9.6340
Å
Cell c
9.6751
Å
α angle
64.75
°
β angle
115.25
°
γ angle
158.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr2NdHo4
Pm
2.00 · 22.2%
Pr
2.00 · 22.2%
Nd
1.00 · 11.1%
Ho
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.0001
eV/atom
Corrected total energy
-42.1569
eV
Raw total energy
-42.1569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_91_spg2

Decomposition

PmNdHo4 Pm3NdHo4 Pr

Computed at

2025-01-21 19:12:17

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: agm034364397).

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 agm034364397
data_agm034364397
_cell_length_a     9.63396
_cell_length_b     9.63396
_cell_length_c     9.67510
_cell_angle_alpha  64.75428
_cell_angle_beta   115.24572
_cell_angle_gamma  158.21732
_cell_volume       300.15690
_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 0.85254 0.14746 0.83724 1.00000
  Pm2 Pm 0.14746 0.85254 0.16276 1.00000
  Pr1 Pr 0.33398 0.66602 0.49786 1.00000
  Pr2 Pr 0.66602 0.33398 0.50214 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.81506 0.18494 0.16259 1.00000
  Ho2 Ho 0.18494 0.81506 0.83741 1.00000
  Ho3 Ho 0.51928 0.48072 0.83424 1.00000
  Ho4 Ho 0.48072 0.51928 0.16576 1.00000
Get direct link