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Pm5Tm5Sc2

Alexandria ALEX

Alex-ID: agm005661297 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Tm5Sc2
Alex-ID
agm005661297
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.15
ų
Cell a
4.9536
Å
Cell b
7.8618
Å
Cell c
10.5821
Å
α angle
72.83
°
β angle
76.46
°
γ angle
71.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Tm5Sc2
Pm
5.00 · 41.7%
Tm
5.00 · 41.7%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
0.0375
eV/atom
Corrected total energy
-58.3242
eV
Raw total energy
-58.3242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
17.7743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Pm PmTm2 Sc

Computed at

2023-06-19 06:30:20.305246

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: agm005661297).

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 agm005661297
data_agm005661297
_cell_length_a     4.95364
_cell_length_b     7.86176
_cell_length_c     10.58208
_cell_angle_alpha  72.83388
_cell_angle_beta   76.46390
_cell_angle_gamma  71.63637
_cell_volume       369.15202
_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 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.33395 0.33291 0.99919 1.00000
  Pm3 Pm 0.41836 0.91273 0.25054 1.00000
  Pm4 Pm 0.58164 0.08727 0.74946 1.00000
  Pm5 Pm 0.66605 0.66709 0.00081 1.00000
  Tm1 Tm 0.83357 0.83164 0.50122 1.00000
  Tm2 Tm 0.25354 0.74616 0.74676 1.00000
  Tm3 Tm 0.74646 0.25384 0.25324 1.00000
  Tm4 Tm 0.16643 0.16836 0.49878 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.91592 0.41869 0.74946 1.00000
  Sc2 Sc 0.08408 0.58131 0.25054 1.00000
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