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Pm2PrHo4

Alexandria ALEX

Alex-ID: agm003441998 · Space group: P2_1/m (#11)

Basic Information

Formula
Pm2PrHo4
Alex-ID
agm003441998
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
457.94
ų
Cell a
6.1202
Å
Cell b
6.6178
Å
Cell c
11.7645
Å
α angle
90.00
°
β angle
106.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PrHo4
Pm
4.00 · 28.6%
Pr
2.00 · 14.3%
Ho
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1257
eV/atom
Formation energy
0.1211
eV/atom
Corrected total energy
-63.5033
eV
Raw total energy
-63.5033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
21.5847
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_921_spg11

Decomposition

Pm2Ho7 Pm2Pr Pr

Computed at

2022-02-18 22:13:42.003431

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: agm003441998).

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 agm003441998
data_agm003441998
_cell_length_a     6.12021
_cell_length_b     6.61780
_cell_length_c     11.76449
_cell_angle_alpha  90.00000
_cell_angle_beta   106.04169
_cell_angle_gamma  90.00000
_cell_volume       457.93527
_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 0.61391 0.75000 0.01228 1.00000
  Pm2 Pm 0.38609 0.25000 0.98772 1.00000
  Pm3 Pm 0.29454 0.25000 0.45143 1.00000
  Pm4 Pm 0.70546 0.75000 0.54857 1.00000
  Pr1 Pr 0.17437 0.75000 0.13647 1.00000
  Pr2 Pr 0.82563 0.25000 0.86353 1.00000
  Ho1 Ho 0.63315 0.49176 0.28981 1.00000
  Ho2 Ho 0.97866 0.75000 0.83279 1.00000
  Ho3 Ho 0.02134 0.25000 0.16721 1.00000
  Ho4 Ho 0.63315 0.00824 0.28981 1.00000
  Ho5 Ho 0.86116 0.25000 0.57796 1.00000
  Ho6 Ho 0.36685 0.99176 0.71019 1.00000
  Ho7 Ho 0.36685 0.50824 0.71019 1.00000
  Ho8 Ho 0.13884 0.75000 0.42204 1.00000
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