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Pm4Pr8Tm3

Alexandria ALEX

Alex-ID: agm003385641 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Pr8Tm3
Alex-ID
agm003385641
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
526.05
ų
Cell a
6.9202
Å
Cell b
9.3549
Å
Cell c
9.3549
Å
α angle
82.70
°
β angle
111.25
°
γ angle
111.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Pr8Tm3
Pm
4.00 · 26.7%
Pr
8.00 · 53.3%
Tm
3.00 · 20.0%

Energy & Stability

Energy above hull
0.3181
eV/atom
Formation energy
0.3149
eV/atom
Corrected total energy
-65.9646
eV
Raw total energy
-65.9646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.8359
Total magnetisation
0.0074
μB

Additional Information

Prototype ID

A3B4C8_69_spg12

Decomposition

Pm2Pr Pr PmTm2

Computed at

2022-03-13 11:34:24.470506

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: agm003385641).

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 agm003385641
data_agm003385641
_cell_length_a     6.92016
_cell_length_b     9.35494
_cell_length_c     9.35494
_cell_angle_alpha  82.69833
_cell_angle_beta   111.25044
_cell_angle_gamma  111.25044
_cell_volume       526.05293
_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 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.29396 0.24641 0.24641 1.00000
  Pr2 Pr 0.00000 0.70247 0.29753 1.00000
  Pr3 Pr 0.82972 0.29917 0.29917 1.00000
  Pr4 Pr 0.50000 0.75199 0.24801 1.00000
  Pr5 Pr 0.50000 0.24801 0.75199 1.00000
  Pr6 Pr 0.17028 0.70083 0.70083 1.00000
  Pr7 Pr 0.00000 0.29753 0.70247 1.00000
  Pr8 Pr 0.70604 0.75359 0.75359 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
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