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Pm2Pr4SmHo

Alexandria ALEX

Alex-ID: agm004851817 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pm2Pr4SmHo
Alex-ID
agm004851817
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
278.16
ų
Cell a
5.2067
Å
Cell b
5.1847
Å
Cell c
11.5445
Å
α angle
63.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr4SmHo
Pm
2.00 · 25.0%
Pr
4.00 · 50.0%
Sm
1.00 · 12.5%
Ho
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
0.0157
eV/atom
Corrected total energy
-37.8133
eV
Raw total energy
-37.8133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
11.3489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Pm2Pr PrSm4 Pm3SmHo4 Pr

Computed at

2022-07-19 11:40:35.239824

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: agm004851817).

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 agm004851817
data_agm004851817
_cell_length_a     5.20666
_cell_length_b     5.18470
_cell_length_c     11.54449
_cell_angle_alpha  63.19724
_cell_angle_beta   89.99961
_cell_angle_gamma  89.99967
_cell_volume       278.16120
_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 0.00000 0.00000 1.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.75236 0.74805 1.00000
  Pr2 Pr 1.00000 0.24764 0.25195 1.00000
  Pr3 Pr 0.50000 0.74857 0.25129 1.00000
  Pr4 Pr 0.50000 0.25143 0.74871 1.00000
  Sm1 Sm 0.50000 0.50000 1.00000 1.00000
  Ho1 Ho 0.00000 0.49999 0.50000 1.00000
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