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Pm3Tm2Ag3

Alexandria ALEX

Alex-ID: agm005577985 · Space group: Immm (#71)

Basic Information

Formula
Pm3Tm2Ag3
Alex-ID
agm005577985
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
216.02
ų
Cell a
3.6756
Å
Cell b
5.3751
Å
Cell c
11.4086
Å
α angle
103.63
°
β angle
99.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Tm2Ag3
Pm
3.00 · 37.5%
Tm
2.00 · 25.0%
Ag
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-0.2023
eV/atom
Corrected total energy
-33.3669
eV
Raw total energy
-33.3669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
8.2237
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C3_128_spg71

Decomposition

PmTm2Ag3 Pm

Computed at

2023-06-05 08:44:11.551233

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: agm005577985).

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 agm005577985
data_agm005577985
_cell_length_a     3.67564
_cell_length_b     5.37510
_cell_length_c     11.40856
_cell_angle_alpha  103.62543
_cell_angle_beta   99.27026
_cell_angle_gamma  90.00000
_cell_volume       216.02482
_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 0.37755 0.37755 0.75509 1.00000
  Pm2 Pm 0.62245 0.62245 0.24491 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.26753 0.76753 0.53507 1.00000
  Tm2 Tm 0.73247 0.23247 0.46493 1.00000
  Ag1 Ag 0.87777 0.87777 0.75555 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.12223 0.12223 0.24445 1.00000
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