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PmPrTm6

Alexandria ALEX

Alex-ID: agm005751964 · Space group: P-6m2 (#187)

Basic Information

Formula
PmPrTm6
Alex-ID
agm005751964
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
252.80
ų
Cell a
5.6495
Å
Cell b
7.1879
Å
Cell c
7.1879
Å
α angle
119.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPrTm6
Pm
1.00 · 12.5%
Pr
1.00 · 12.5%
Tm
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
0.0099
eV/atom
Corrected total energy
-36.2845
eV
Raw total energy
-36.2845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.0468
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

PmTm8 PrTm2 PmTm2

Computed at

2023-07-25 01:46:49.692532

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: agm005751964).

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 agm005751964
data_agm005751964
_cell_length_a     5.64951
_cell_length_b     7.18785
_cell_length_c     7.18785
_cell_angle_alpha  119.99227
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.79780
_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 0.08324 0.91676 1.00000
  Pr1 Pr 0.50000 0.41669 0.58331 1.00000
  Tm1 Tm 0.00000 0.08003 0.41522 1.00000
  Tm2 Tm 0.00000 0.58478 0.91997 1.00000
  Tm3 Tm 0.00000 0.58488 0.41512 1.00000
  Tm4 Tm 0.50000 0.41961 0.08472 1.00000
  Tm5 Tm 0.50000 0.91528 0.58039 1.00000
  Tm6 Tm 0.50000 0.91517 0.08483 1.00000
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