Navigation

HEAS Data Platform · Materials Science Database

Pr12Sm5Tm2

Alexandria ALEX

Alex-ID: agm005649966 · Space group: C2/m (#12)

Basic Information

Formula
Pr12Sm5Tm2
Alex-ID
agm005649966
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
675.14
ų
Cell a
10.7746
Å
Cell b
9.4075
Å
Cell c
8.1428
Å
α angle
86.88
°
β angle
90.00
°
γ angle
124.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12Sm5Tm2
Pr
12.00 · 63.2%
Sm
5.00 · 26.3%
Tm
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1275
eV/atom
Formation energy
0.1257
eV/atom
Corrected total energy
-87.5802
eV
Raw total energy
-87.5802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.1663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_35_spg12

Decomposition

Sm2Tm7 PrSm4 Pr

Computed at

2023-06-26 06:48:04.115103

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: agm005649966).

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 agm005649966
data_agm005649966
_cell_length_a     10.77463
_cell_length_b     9.40748
_cell_length_c     8.14279
_cell_angle_alpha  86.87875
_cell_angle_beta   90.00000
_cell_angle_gamma  124.93611
_cell_volume       675.13779
_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 0.87186 0.74371 0.10109 1.00000
  Pr2 Pr 0.04052 0.63077 0.79279 1.00000
  Pr3 Pr 0.59026 0.63077 0.79279 1.00000
  Pr4 Pr 0.16736 0.78701 0.38541 1.00000
  Pr5 Pr 0.61965 0.78701 0.38541 1.00000
  Pr6 Pr 0.44669 0.89338 0.71090 1.00000
  Pr7 Pr 0.55331 0.10662 0.28910 1.00000
  Pr8 Pr 0.83264 0.21299 0.61459 1.00000
  Pr9 Pr 0.38035 0.21299 0.61459 1.00000
  Pr10 Pr 0.95948 0.36923 0.20721 1.00000
  Pr11 Pr 0.40974 0.36923 0.20721 1.00000
  Pr12 Pr 0.12814 0.25629 0.89891 1.00000
  Sm1 Sm 0.24155 0.48310 0.51750 1.00000
  Sm2 Sm 0.34313 0.68625 0.09165 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.65687 0.31375 0.90835 1.00000
  Sm5 Sm 0.75845 0.51690 0.48250 1.00000
  Tm1 Tm 0.72881 0.00000 0.00000 1.00000
  Tm2 Tm 0.27119 0.00000 0.00000 1.00000
Get direct link