Navigation

HEAS Data Platform · Materials Science Database

Pr2Sm2Tm3

Alexandria ALEX

Alex-ID: agm010022301 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sm2Tm3
Alex-ID
agm010022301
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.06
ų
Cell a
6.2058
Å
Cell b
6.2058
Å
Cell c
10.7863
Å
α angle
84.29
°
β angle
84.29
°
γ angle
33.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm2Tm3
Pr
2.00 · 28.6%
Sm
2.00 · 28.6%
Tm
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
0.0239
eV/atom
Corrected total energy
-32.2621
eV
Raw total energy
-32.2621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_533_spg12

Decomposition

Sm2Tm7 PrSm4 Pr

Computed at

2024-05-10 12:40:16.690968

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: agm010022301).

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 agm010022301
data_agm010022301
_cell_length_a     6.20585
_cell_length_b     6.20585
_cell_length_c     10.78628
_cell_angle_alpha  84.28999
_cell_angle_beta   84.28999
_cell_angle_gamma  33.67034
_cell_volume       229.05972
_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
  Pr1 Pr 0.28624 0.28624 0.85347 1.00000
  Pr2 Pr 0.71376 0.71376 0.14653 1.00000
  Sm1 Sm 0.57017 0.57017 0.71178 1.00000
  Sm2 Sm 0.42983 0.42983 0.28822 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.85666 0.85666 0.56912 1.00000
  Tm3 Tm 0.14334 0.14334 0.43088 1.00000
Get direct link