Navigation

HEAS Data Platform · Materials Science Database

Pm14TmTh

Alexandria ALEX

Alex-ID: agm005806310 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm14TmTh
Alex-ID
agm005806310
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
544.13
ų
Cell a
7.2652
Å
Cell b
7.2652
Å
Cell c
10.3090
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm14TmTh
Pm
14.00 · 87.5%
Tm
1.00 · 6.3%
Th
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
0.0216
eV/atom
Corrected total energy
-78.0566
eV
Raw total energy
-78.0566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.2777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Tm2Th Pm Th

Computed at

2023-07-19 01:37:31.862281

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: agm005806310).

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 agm005806310
data_agm005806310
_cell_length_a     7.26516
_cell_length_b     7.26516
_cell_length_c     10.30897
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.01863
_cell_volume       544.13317
_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 0.37492 0.62508 0.50000 1.00000
  Pm2 Pm 0.87494 0.12506 0.50000 1.00000
  Pm3 Pm 0.87506 0.62481 0.00000 1.00000
  Pm4 Pm 0.87505 0.62502 0.50000 1.00000
  Pm5 Pm 0.37519 0.12494 0.00000 1.00000
  Pm6 Pm 0.37498 0.12495 0.50000 1.00000
  Pm7 Pm 0.62660 0.87667 0.75343 1.00000
  Pm8 Pm 0.62660 0.87667 0.24657 1.00000
  Pm9 Pm 0.12333 0.37340 0.75343 1.00000
  Pm10 Pm 0.12333 0.37340 0.24657 1.00000
  Pm11 Pm 0.12335 0.87665 0.75351 1.00000
  Pm12 Pm 0.12335 0.87665 0.24649 1.00000
  Pm13 Pm 0.62663 0.37337 0.75335 1.00000
  Pm14 Pm 0.62663 0.37337 0.24665 1.00000
  Tm1 Tm 0.37497 0.62503 0.00000 1.00000
  Th1 Th 0.87507 0.12493 0.00000 1.00000
Get direct link