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Pm3Tm3Th2

Alexandria ALEX

Alex-ID: agm003329367 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Pm3Tm3Th2
Alex-ID
agm003329367
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
258.53
ų
Cell a
5.0299
Å
Cell b
5.0560
Å
Cell c
10.7730
Å
α angle
103.57
°
β angle
103.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Tm3Th2
Pm
3.00 · 37.5%
Tm
3.00 · 37.5%
Th
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
0.0303
eV/atom
Corrected total energy
-42.2687
eV
Raw total energy
-42.2687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
9.1427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

Tm2Th Pm Th

Computed at

2022-01-22 22:48:35.369008

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: agm003329367).

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 agm003329367
data_agm003329367
_cell_length_a     5.02989
_cell_length_b     5.05603
_cell_length_c     10.77298
_cell_angle_alpha  103.57173
_cell_angle_beta   103.50024
_cell_angle_gamma  90.00000
_cell_volume       258.52627
_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 0.62770 0.62770 0.25539 1.00000
  Pm2 Pm 0.37230 0.37230 0.74461 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.12728 0.12728 0.25456 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Tm3 Tm 0.87272 0.87272 0.74544 1.00000
  Th1 Th 0.74952 0.24952 0.49904 1.00000
  Th2 Th 0.25048 0.75048 0.50096 1.00000
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