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HEAS Data Platform · Materials Science Database

Pm4Tm7Sc

Alexandria ALEX

Alex-ID: agm006090771 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Tm7Sc
Alex-ID
agm006090771
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.79
ų
Cell a
5.9001
Å
Cell b
9.0807
Å
Cell c
9.9003
Å
α angle
76.43
°
β angle
92.63
°
γ angle
49.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Tm7Sc
Pm
4.00 · 33.3%
Tm
7.00 · 58.3%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1595
eV/atom
Formation energy
0.1525
eV/atom
Corrected total energy
-54.8050
eV
Raw total energy
-54.8050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
21.1797
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C7_189_spg2

Decomposition

Pm PmTm2 Sc

Computed at

2023-08-14 16:14:02.017489

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: agm006090771).

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 agm006090771
data_agm006090771
_cell_length_a     5.90006
_cell_length_b     9.08071
_cell_length_c     9.90035
_cell_angle_alpha  76.42700
_cell_angle_beta   92.62791
_cell_angle_gamma  49.51176
_cell_volume       377.78567
_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 0.64235 0.58736 0.26951 1.00000
  Pm2 Pm 0.35765 0.41264 0.73049 1.00000
  Pm3 Pm 0.91412 0.85694 0.73023 1.00000
  Pm4 Pm 0.08588 0.14306 0.26977 1.00000
  Tm1 Tm 0.70698 0.54072 0.91851 1.00000
  Tm2 Tm 0.29302 0.45928 0.08149 1.00000
  Tm3 Tm 0.06373 0.18375 0.63263 1.00000
  Tm4 Tm 0.93627 0.81625 0.36737 1.00000
  Tm5 Tm 0.55227 0.71711 0.56589 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.44773 0.28289 0.43411 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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