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Pm3Sm2Tm

Alexandria ALEX

Alex-ID: agm017674443 · Space group: Cmmm (#65)

Basic Information

Formula
Pm3Sm2Tm
Alex-ID
agm017674443
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
200.69
ų
Cell a
8.0932
Å
Cell b
8.0932
Å
Cell c
5.1024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sm2Tm
Pm
3.00 · 50.0%
Sm
2.00 · 33.3%
Tm
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
0.0172
eV/atom
Corrected total energy
-28.0670
eV
Raw total energy
-28.0670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
8.3248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_27_spg6

Decomposition

Pm2Sm3Tm Pm PmTm2

Computed at

2025-04-15 07:42:53

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: agm017674443).

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 agm017674443
data_agm017674443
_cell_length_a     8.09315
_cell_length_b     8.09315
_cell_length_c     5.10240
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.09345
_cell_volume       200.69261
_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 0.16572 0.83428 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.83428 0.16572 0.50000 1.00000
  Sm1 Sm 0.33405 0.66595 0.00000 1.00000
  Sm2 Sm 0.66595 0.33405 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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