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Pm2Pr3Ho4

Alexandria ALEX

Alex-ID: agm003333684 · Space group: C2/c (#15)

Basic Information

Formula
Pm2Pr3Ho4
Alex-ID
agm003333684
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
599.59
ų
Cell a
6.1865
Å
Cell b
11.3186
Å
Cell c
11.3186
Å
α angle
63.07
°
β angle
63.19
°
γ angle
63.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr3Ho4
Pm
4.00 · 22.2%
Pr
6.00 · 33.3%
Ho
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1000
eV/atom
Formation energy
0.0964
eV/atom
Corrected total energy
-82.5988
eV
Raw total energy
-82.5987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.9430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Pm2Ho7 Pm2Pr Pr

Computed at

2022-01-30 01:43:55.874934

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: agm003333684).

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 agm003333684
data_agm003333684
_cell_length_a     6.18650
_cell_length_b     11.31862
_cell_length_c     11.31862
_cell_angle_alpha  63.07432
_cell_angle_beta   63.19112
_cell_angle_gamma  63.19112
_cell_volume       599.59465
_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 0.43418 0.25982 0.51642 1.00000
  Pm2 Pm 0.06582 0.48358 0.74018 1.00000
  Pm3 Pm 0.56582 0.74018 0.48358 1.00000
  Pm4 Pm 0.93418 0.51642 0.25982 1.00000
  Pr1 Pr 0.76454 0.02092 0.30510 1.00000
  Pr2 Pr 0.73546 0.69490 0.97908 1.00000
  Pr3 Pr 0.23546 0.97908 0.69490 1.00000
  Pr4 Pr 0.26454 0.30510 0.02092 1.00000
  Pr5 Pr 0.25000 0.63037 0.36963 1.00000
  Pr6 Pr 0.75000 0.36963 0.63037 1.00000
  Ho1 Ho 0.42393 0.94131 0.17355 1.00000
  Ho2 Ho 0.07607 0.82645 0.05869 1.00000
  Ho3 Ho 0.57607 0.05869 0.82645 1.00000
  Ho4 Ho 0.92393 0.17355 0.94131 1.00000
  Ho5 Ho 0.09693 0.15304 0.38713 1.00000
  Ho6 Ho 0.40307 0.61287 0.84696 1.00000
  Ho7 Ho 0.90307 0.84696 0.61287 1.00000
  Ho8 Ho 0.59693 0.38713 0.15304 1.00000
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