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Pm3Sm4Ho5

Alexandria ALEX

Alex-ID: agm026809565 · Space group: P-1 (#2)

Basic Information

Formula
Pm3Sm4Ho5
Alex-ID
agm026809565
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
393.55
ų
Cell a
6.2607
Å
Cell b
7.2430
Å
Cell c
8.9278
Å
α angle
89.99
°
β angle
103.57
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sm4Ho5
Pm
3.00 · 25.0%
Sm
4.00 · 33.3%
Ho
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
0.0045
eV/atom
Corrected total energy
-55.9849
eV
Raw total energy
-55.9849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
16.0806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_155_spg2

Decomposition

PmSm3Ho4 PmSm2 Pm3SmHo4

Computed at

2025-02-21 22:48:03

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: agm026809565).

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 agm026809565
data_agm026809565
_cell_length_a     6.26071
_cell_length_b     7.24302
_cell_length_c     8.92780
_cell_angle_alpha  89.99446
_cell_angle_beta   103.56670
_cell_angle_gamma  90.04930
_cell_volume       393.54761
_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 0.49921 0.25275 0.50095 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.50079 0.74725 0.49905 1.00000
  Sm1 Sm 0.77607 0.00026 0.83466 1.00000
  Sm2 Sm 0.27890 0.74817 0.83452 1.00000
  Sm3 Sm 0.72110 0.25183 0.16548 1.00000
  Sm4 Sm 0.22393 0.99974 0.16534 1.00000
  Ho1 Ho 0.78018 0.50022 0.83515 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.27731 0.25384 0.83320 1.00000
  Ho4 Ho 0.72269 0.74616 0.16680 1.00000
  Ho5 Ho 0.21982 0.49978 0.16485 1.00000
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