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Pm3Y4Tm3

Alexandria ALEX

Alex-ID: agm005685973 · Space group: Amm2 (#38)

Basic Information

Formula
Pm3Y4Tm3
Alex-ID
agm005685973
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
326.62
ų
Cell a
3.6890
Å
Cell b
9.4096
Å
Cell c
9.4096
Å
α angle
90.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Y4Tm3
Pm
3.00 · 30.0%
Y
4.00 · 40.0%
Tm
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
0.1142
eV/atom
Corrected total energy
-52.3765
eV
Raw total energy
-52.3765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
7.8555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

PmY2 YTm2 PmTm2

Computed at

2023-06-29 09:13:33.870196

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: agm005685973).

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 agm005685973
data_agm005685973
_cell_length_a     3.68898
_cell_length_b     9.40962
_cell_length_c     9.40962
_cell_angle_alpha  90.31454
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.62082
_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 0.82748 0.17252 1.00000
  Pm2 Pm 0.50000 0.32609 0.32734 1.00000
  Pm3 Pm 0.50000 0.67266 0.67391 1.00000
  Y1 Y 0.00000 0.62669 0.37331 1.00000
  Y2 Y 0.00000 0.37219 0.62781 1.00000
  Y3 Y 0.00000 0.87688 0.87170 1.00000
  Y4 Y 0.00000 0.12830 0.12312 1.00000
  Tm1 Tm 0.00000 0.49394 0.99764 1.00000
  Tm2 Tm 0.00000 0.00236 0.50606 1.00000
  Tm3 Tm 0.50000 0.17341 0.82659 1.00000
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