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Pm8Sm3Tm2

Alexandria ALEX

Alex-ID: agm003357134 · Space group: Cmmm (#65)

Basic Information

Formula
Pm8Sm3Tm2
Alex-ID
agm003357134
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
452.92
ų
Cell a
5.7663
Å
Cell b
7.7454
Å
Cell c
10.8553
Å
α angle
110.90
°
β angle
90.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Sm3Tm2
Pm
8.00 · 61.5%
Sm
3.00 · 23.1%
Tm
2.00 · 15.4%

Energy & Stability

Energy above hull
0.2361
eV/atom
Formation energy
0.2155
eV/atom
Corrected total energy
-58.3172
eV
Raw total energy
-58.3172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_150_spg65

Decomposition

Pm2Sm3Tm Pm PmTm2

Computed at

2022-02-03 10:13:24.633797

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: agm003357134).

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 agm003357134
data_agm003357134
_cell_length_a     5.76633
_cell_length_b     7.74544
_cell_length_c     10.85530
_cell_angle_alpha  110.90126
_cell_angle_beta   90.03682
_cell_angle_gamma  90.00000
_cell_volume       452.92417
_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 0.00060 0.67414 0.34828 1.00000
  Pm2 Pm 0.99940 0.32586 0.65172 1.00000
  Pm3 Pm 0.99961 0.13383 0.26765 1.00000
  Pm4 Pm 0.00039 0.86617 0.73235 1.00000
  Pm5 Pm 0.49992 0.59916 0.78367 1.00000
  Pm6 Pm 0.49992 0.18451 0.78367 1.00000
  Pm7 Pm 0.50008 0.81549 0.21633 1.00000
  Pm8 Pm 0.50008 0.40084 0.21633 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 1.00000 0.28858 1.00000 1.00000
  Sm3 Sm 0.00000 0.71142 0.00000 1.00000
  Tm1 Tm 0.49921 0.24060 0.48119 1.00000
  Tm2 Tm 0.50079 0.75940 0.51881 1.00000
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