Navigation

HEAS Data Platform · Materials Science Database

Pm2Tm5Th4

Alexandria ALEX

Alex-ID: agm005662347 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Tm5Th4
Alex-ID
agm005662347
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.79
ų
Cell a
3.4558
Å
Cell b
8.7435
Å
Cell c
11.9451
Å
α angle
97.80
°
β angle
98.28
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Tm5Th4
Pm
2.00 · 18.2%
Tm
5.00 · 45.5%
Th
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1656
eV/atom
Formation energy
0.1534
eV/atom
Corrected total energy
-59.8611
eV
Raw total energy
-59.8610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_292_spg12

Decomposition

Tm2Th Pm Th

Computed at

2023-06-24 09:36:01.514189

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: agm005662347).

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 agm005662347
data_agm005662347
_cell_length_a     3.45576
_cell_length_b     8.74353
_cell_length_c     11.94513
_cell_angle_alpha  97.79538
_cell_angle_beta   98.28337
_cell_angle_gamma  90.01958
_cell_volume       353.79020
_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 0.91232 0.26288 0.82465 1.00000
  Pm2 Pm 0.08768 0.73712 0.17535 1.00000
  Tm1 Tm 0.14238 0.11629 0.28473 1.00000
  Tm2 Tm 0.85762 0.88371 0.71527 1.00000
  Tm3 Tm 0.23155 0.82018 0.46302 1.00000
  Tm4 Tm 0.50000 0.00000 0.00000 1.00000
  Tm5 Tm 0.76845 0.17982 0.53698 1.00000
  Th1 Th 0.68257 0.46778 0.36525 1.00000
  Th2 Th 0.04971 0.36532 0.09939 1.00000
  Th3 Th 0.31743 0.53222 0.63475 1.00000
  Th4 Th 0.95029 0.63468 0.90061 1.00000
Get direct link