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HEAS Data Platform · Materials Science Database

Pm12Er3Tm

Alexandria ALEX

Alex-ID: agm005936366 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm12Er3Tm
Alex-ID
agm005936366
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
532.40
ų
Cell a
5.1104
Å
Cell b
5.1104
Å
Cell c
20.3854
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Er3Tm
Pm
12.00 · 75.0%
Er
3.00 · 18.8%
Tm
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
0.0151
eV/atom
Corrected total energy
-74.9257
eV
Raw total energy
-74.9257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
23.6810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

PmEr2 Pm PmTm2

Computed at

2023-07-23 20:11:20.796582

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: agm005936366).

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 agm005936366
data_agm005936366
_cell_length_a     5.11043
_cell_length_b     5.11043
_cell_length_c     20.38541
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       532.39597
_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 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.24980 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 0.50000 0.50000 0.75020 1.00000
  Pm5 Pm 0.50000 0.00000 0.12478 1.00000
  Pm6 Pm 0.50000 0.00000 0.37487 1.00000
  Pm7 Pm 0.50000 0.00000 0.62513 1.00000
  Pm8 Pm 0.50000 0.00000 0.87522 1.00000
  Pm9 Pm 0.00000 0.50000 0.12478 1.00000
  Pm10 Pm 0.00000 0.50000 0.37487 1.00000
  Pm11 Pm 0.00000 0.50000 0.62513 1.00000
  Pm12 Pm 0.00000 0.50000 0.87522 1.00000
  Er1 Er 0.00000 0.00000 0.24981 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.75019 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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