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Pm3Er2Tm

Alexandria ALEX

Alex-ID: agm077967151 · Space group: Cmcm (#63)

Basic Information

Formula
Pm3Er2Tm
Alex-ID
agm077967151
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
385.43
ų
Cell a
6.2152
Å
Cell b
6.2152
Å
Cell c
11.5207
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Er2Tm
Pm
6.00 · 50.0%
Er
4.00 · 33.3%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.0007
eV/atom
Corrected total energy
-55.7068
eV
Raw total energy
-55.7068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
14.5706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4750_spg63

Decomposition

PmEr2 Pm PmTm2

Computed at

2025-01-10 01:27:09

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: agm077967151).

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 agm077967151
data_agm077967151
_cell_length_a     6.21524
_cell_length_b     6.21524
_cell_length_c     11.52069
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99620
_cell_volume       385.42611
_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 0.83378 0.16622 0.00000 1.00000
  Pm2 Pm 0.16622 0.83378 0.00000 1.00000
  Pm3 Pm 0.16622 0.83378 0.50000 1.00000
  Pm4 Pm 0.83378 0.16622 0.50000 1.00000
  Pm5 Pm 0.50000 0.50000 0.00000 1.00000
  Pm6 Pm 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.16644 0.49999 0.75000 1.00000
  Er2 Er 0.83356 0.50001 0.25000 1.00000
  Er3 Er 0.50001 0.83356 0.25000 1.00000
  Er4 Er 0.49999 0.16644 0.75000 1.00000
  Tm1 Tm 0.16680 0.16680 0.25000 1.00000
  Tm2 Tm 0.83320 0.83320 0.75000 1.00000
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