Navigation

HEAS Data Platform · Materials Science Database

Pm10PrSm4

Alexandria ALEX

Alex-ID: agm006005331 · Space group: I4/m (#87)

Basic Information

Formula
Pm10PrSm4
Alex-ID
agm006005331
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
564.54
ų
Cell a
6.8358
Å
Cell b
9.7092
Å
Cell c
9.7092
Å
α angle
82.88
°
β angle
69.39
°
γ angle
69.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm10PrSm4
Pm
10.00 · 66.7%
Pr
1.00 · 6.7%
Sm
4.00 · 26.7%

Energy & Stability

Energy above hull
0.5170
eV/atom
Formation energy
0.5155
eV/atom
Corrected total energy
-63.4510
eV
Raw total energy
-63.4510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.7144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_70_spg87

Decomposition

Pm Pm2Pr PmSm2

Computed at

2023-08-08 15:45:17.961207

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: agm006005331).

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 agm006005331
data_agm006005331
_cell_length_a     6.83582
_cell_length_b     9.70916
_cell_length_c     9.70916
_cell_angle_alpha  82.88134
_cell_angle_beta   69.38850
_cell_angle_gamma  69.38850
_cell_volume       564.54128
_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 0.25000 0.50000 0.50000 1.00000
  Pm2 Pm 0.62378 0.42112 0.83693 1.00000
  Pm3 Pm 0.95510 0.16307 0.42112 1.00000
  Pm4 Pm 0.53929 0.83693 0.57888 1.00000
  Pm5 Pm 0.88183 0.57888 0.16307 1.00000
  Pm6 Pm 0.37622 0.57888 0.16307 1.00000
  Pm7 Pm 0.75000 0.50000 0.50000 1.00000
  Pm8 Pm 0.11817 0.42112 0.83693 1.00000
  Pm9 Pm 0.46071 0.16307 0.42112 1.00000
  Pm10 Pm 0.04490 0.83693 0.57888 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.43341 0.88956 0.24362 1.00000
  Sm2 Sm 0.67703 0.75638 0.88956 1.00000
  Sm3 Sm 0.32297 0.24362 0.11044 1.00000
  Sm4 Sm 0.56659 0.11044 0.75638 1.00000
Get direct link