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Pm2Sm5Ho4

Alexandria ALEX

Alex-ID: agm005649738 · Space group: P-1 (#2)

Basic Information

Formula
Pm2Sm5Ho4
Alex-ID
agm005649738
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
365.41
ų
Cell a
6.6453
Å
Cell b
8.8789
Å
Cell c
9.1905
Å
α angle
68.02
°
β angle
67.90
°
γ angle
47.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm5Ho4
Pm
2.00 · 18.2%
Sm
5.00 · 45.5%
Ho
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0869
eV/atom
Formation energy
0.0827
eV/atom
Corrected total energy
-50.5235
eV
Raw total energy
-50.5235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_911_spg2

Decomposition

PmSm3Ho4 PmSm2

Computed at

2023-06-22 09:53:30.070425

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: agm005649738).

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 agm005649738
data_agm005649738
_cell_length_a     6.64526
_cell_length_b     8.87893
_cell_length_c     9.19046
_cell_angle_alpha  68.02300
_cell_angle_beta   67.89798
_cell_angle_gamma  47.63696
_cell_volume       365.41397
_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 0.27919 0.09363 0.71017 1.00000
  Pm2 Pm 0.72081 0.90637 0.28983 1.00000
  Sm1 Sm 0.59720 0.18007 0.86418 1.00000
  Sm2 Sm 0.40280 0.81993 0.13582 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.24107 0.70335 0.89324 1.00000
  Sm5 Sm 0.75893 0.29665 0.10676 1.00000
  Ho1 Ho 0.29848 0.47897 0.44930 1.00000
  Ho2 Ho 0.70152 0.52103 0.55070 1.00000
  Ho3 Ho 0.88997 0.60575 0.80521 1.00000
  Ho4 Ho 0.11003 0.39425 0.19479 1.00000
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