Navigation

HEAS Data Platform · Materials Science Database

Pm12DyTm5

Alexandria ALEX

Alex-ID: agm006076216 · Space group: Cmmm (#65)

Basic Information

Formula
Pm12DyTm5
Alex-ID
agm006076216
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
595.85
ų
Cell a
11.2237
Å
Cell b
10.5820
Å
Cell c
5.9175
Å
α angle
89.99
°
β angle
89.99
°
γ angle
57.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12DyTm5
Pm
12.00 · 66.7%
Dy
1.00 · 5.6%
Tm
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
0.0634
eV/atom
Corrected total energy
-82.8268
eV
Raw total energy
-82.8268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
35.7594
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB5C12_31_spg65

Decomposition

Pm3Dy5 Pm PmTm2

Computed at

2023-08-11 17:48:30.327925

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: agm006076216).

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 agm006076216
data_agm006076216
_cell_length_a     11.22366
_cell_length_b     10.58195
_cell_length_c     5.91754
_cell_angle_alpha  89.99481
_cell_angle_beta   89.99022
_cell_angle_gamma  57.97286
_cell_volume       595.84562
_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 0.83647 0.00000 0.49782 1.00000
  Pm2 Pm 0.16353 0.00000 0.50218 1.00000
  Pm3 Pm 0.66360 0.00000 0.99780 1.00000
  Pm4 Pm 0.33640 0.00000 0.00220 1.00000
  Pm5 Pm 0.32865 0.66117 0.99792 1.00000
  Pm6 Pm 0.01019 0.66117 0.00208 1.00000
  Pm7 Pm 0.98982 0.33883 0.99792 1.00000
  Pm8 Pm 0.67136 0.33883 0.00208 1.00000
  Pm9 Pm 0.49154 0.33665 0.50201 1.00000
  Pm10 Pm 0.82819 0.66335 0.50201 1.00000
  Pm11 Pm 0.17182 0.33665 0.49799 1.00000
  Pm12 Pm 0.50846 0.66335 0.49799 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.16455 0.67091 0.50000 1.00000
  Tm3 Tm 0.83546 0.32910 0.50000 1.00000
  Tm4 Tm 0.66374 0.67252 0.00000 1.00000
  Tm5 Tm 0.33626 0.32748 0.00000 1.00000
Get direct link