Navigation

HEAS Data Platform · Materials Science Database

Pm5Sm5Ho2

Alexandria ALEX

Alex-ID: agm005649680 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Sm5Ho2
Alex-ID
agm005649680
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.51
ų
Cell a
5.1133
Å
Cell b
8.1018
Å
Cell c
10.8581
Å
α angle
72.70
°
β angle
76.38
°
γ angle
71.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Sm5Ho2
Pm
5.00 · 41.7%
Sm
5.00 · 41.7%
Ho
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
0.0167
eV/atom
Corrected total energy
-56.3275
eV
Raw total energy
-56.3275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
17.7302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

PmSm2 Pm3SmHo4 Pm

Computed at

2023-06-19 05:34:11.988224

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: agm005649680).

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 agm005649680
data_agm005649680
_cell_length_a     5.11332
_cell_length_b     8.10178
_cell_length_c     10.85813
_cell_angle_alpha  72.69692
_cell_angle_beta   76.38122
_cell_angle_gamma  71.60490
_cell_volume       402.51015
_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 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.33319 0.33364 0.99999 1.00000
  Pm3 Pm 0.41734 0.91544 0.24988 1.00000
  Pm4 Pm 0.58266 0.08456 0.75012 1.00000
  Pm5 Pm 0.66681 0.66636 0.00001 1.00000
  Sm1 Sm 0.83386 0.83236 0.49991 1.00000
  Sm2 Sm 0.25137 0.74848 0.74878 1.00000
  Sm3 Sm 0.74863 0.25152 0.25122 1.00000
  Sm4 Sm 0.16614 0.16764 0.50009 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.91644 0.41686 0.75025 1.00000
  Ho2 Ho 0.08356 0.58314 0.24975 1.00000
Get direct link