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Pm3(Sm2Tm)2

Alexandria ALEX

Alex-ID: agm003333548 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(Sm2Tm)2
Alex-ID
agm003333548
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.69
ų
Cell a
5.0990
Å
Cell b
8.0452
Å
Cell c
8.0673
Å
α angle
107.56
°
β angle
108.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(Sm2Tm)2
Pm
3.00 · 33.3%
Sm
4.00 · 44.4%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
0.0211
eV/atom
Corrected total energy
-41.8986
eV
Raw total energy
-41.8986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_37_spg12

Decomposition

Pm2Sm3Tm PmTm2

Computed at

2022-01-30 00:38:16.467927

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: agm003333548).

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 agm003333548
data_agm003333548
_cell_length_a     5.09896
_cell_length_b     8.04517
_cell_length_c     8.06730
_cell_angle_alpha  107.55513
_cell_angle_beta   108.42280
_cell_angle_gamma  90.00000
_cell_volume       297.68665
_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 0.88843 0.33239 0.77685 1.00000
  Pm2 Pm 0.11157 0.66761 0.22315 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.55543 0.33139 0.11087 1.00000
  Sm2 Sm 0.77810 0.66965 0.55620 1.00000
  Sm3 Sm 0.44457 0.66861 0.88913 1.00000
  Sm4 Sm 0.22190 0.33035 0.44380 1.00000
  Tm1 Tm 0.33214 0.00013 0.66429 1.00000
  Tm2 Tm 0.66786 0.99987 0.33571 1.00000
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