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Pm4Tm5Ag

Alexandria ALEX

Alex-ID: agm006116424 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm4Tm5Ag
Alex-ID
agm006116424
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
304.10
ų
Cell a
3.5693
Å
Cell b
3.5693
Å
Cell c
23.8702
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Tm5Ag
Pm
4.00 · 40.0%
Tm
5.00 · 50.0%
Ag
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.0443
eV/atom
Corrected total energy
-44.6540
eV
Raw total energy
-44.6540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
12.0413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

PmTm2 TmAg Pm

Computed at

2023-10-10 15:55:13

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: agm006116424).

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 agm006116424
data_agm006116424
_cell_length_a     3.56926
_cell_length_b     3.56926
_cell_length_c     23.87019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.09750
_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 0.00000 0.00000 0.18436 1.00000
  Pm2 Pm 0.00000 0.00000 0.39494 1.00000
  Pm3 Pm 0.00000 0.00000 0.60506 1.00000
  Pm4 Pm 0.00000 0.00000 0.81564 1.00000
  Tm1 Tm 0.50000 0.50000 0.07700 1.00000
  Tm2 Tm 0.50000 0.50000 0.28930 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Tm4 Tm 0.50000 0.50000 0.71070 1.00000
  Tm5 Tm 0.50000 0.50000 0.92300 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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