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Pm3Pr8Tm

Alexandria ALEX

Alex-ID: agm005960381 · Space group: I-42m (#121)

Basic Information

Formula
Pm3Pr8Tm
Alex-ID
agm005960381
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
463.66
ų
Cell a
8.5996
Å
Cell b
8.5997
Å
Cell c
8.5997
Å
α angle
93.90
°
β angle
117.78
°
γ angle
117.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Pr8Tm
Pm
3.00 · 25.0%
Pr
8.00 · 66.7%
Tm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.5462
eV/atom
Formation energy
0.5442
eV/atom
Corrected total energy
-50.4639
eV
Raw total energy
-50.4639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
19.1827
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB3C8_331_spg121

Decomposition

Pm2Pr Pr PmTm2

Computed at

2023-09-08 17:43:14.242535

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: agm005960381).

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 agm005960381
data_agm005960381
_cell_length_a     8.59965
_cell_length_b     8.59965
_cell_length_c     8.59965
_cell_angle_alpha  93.89526
_cell_angle_beta   117.77709
_cell_angle_gamma  117.77715
_cell_volume       463.65534
_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 0.75000 0.25000 1.00000
  Pm2 Pm 0.50000 0.25000 0.75000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.49484 0.24066 0.24066 1.00000
  Pr2 Pr 0.50516 0.74582 0.74582 1.00000
  Pr3 Pr 0.00000 0.75934 0.25418 1.00000
  Pr4 Pr 0.00000 0.25418 0.75934 1.00000
  Pr5 Pr 0.24904 0.37268 0.37268 1.00000
  Pr6 Pr 0.75096 0.12364 0.12364 1.00000
  Pr7 Pr 0.00000 0.62732 0.87636 1.00000
  Pr8 Pr 1.00000 0.87636 0.62732 1.00000
  Tm1 Tm 1.00000 0.00000 0.00000 1.00000
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