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HEAS Data Platform · Materials Science Database

PmSmTm6

Alexandria ALEX

Alex-ID: agm045754957 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
PmSmTm6
Alex-ID
agm045754957
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
247.21
ų
Cell a
6.1321
Å
Cell b
3.5429
Å
Cell c
11.3788
Å
α angle
90.00
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSmTm6
Pm
1.00 · 12.5%
Sm
1.00 · 12.5%
Tm
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
0.0073
eV/atom
Corrected total energy
-36.2448
eV
Raw total energy
-36.2448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
11.4395
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC6_723_spg12

Decomposition

PmTm8 Pm2Sm3Tm Tm

Computed at

2025-07-01 08:20:45

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: agm045754957).

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 agm045754957
data_agm045754957
_cell_length_a     6.13214
_cell_length_b     3.54292
_cell_length_c     11.37885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.02093
_cell_angle_gamma  90.00000
_cell_volume       247.21303
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.66729 0.00000 0.25334 1.00000
  Tm2 Tm 0.33271 0.00000 0.74666 1.00000
  Tm3 Tm 0.16737 0.50000 0.25335 1.00000
  Tm4 Tm 0.83263 0.50000 0.74665 1.00000
  Tm5 Tm 0.00000 0.00000 0.50000 1.00000
  Tm6 Tm 0.50000 0.50000 0.50000 1.00000
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