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Pr(TmAg3)2

Alexandria ALEX

Alex-ID: agm005723039 · Space group: C2/c (#15)

Basic Information

Formula
Pr(TmAg3)2
Alex-ID
agm005723039
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
404.66
ų
Cell a
5.3114
Å
Cell b
8.9460
Å
Cell c
8.9460
Å
α angle
75.46
°
β angle
81.77
°
γ angle
81.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(TmAg3)2
Pr
2.00 · 11.1%
Tm
4.00 · 22.2%
Ag
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1166
eV/atom
Formation energy
-0.1905
eV/atom
Corrected total energy
-65.0984
eV
Raw total energy
-65.0984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
11.6052
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_645_spg15

Decomposition

PrAg2 TmAg2

Computed at

2023-07-06 09:47:47.481093

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: agm005723039).

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 agm005723039
data_agm005723039
_cell_length_a     5.31138
_cell_length_b     8.94598
_cell_length_c     8.94598
_cell_angle_alpha  75.45544
_cell_angle_beta   81.77302
_cell_angle_gamma  81.77302
_cell_volume       404.66006
_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
  Pr1 Pr 0.25000 0.12508 0.87492 1.00000
  Pr2 Pr 0.75000 0.87492 0.12508 1.00000
  Tm1 Tm 0.41122 0.54285 0.78857 1.00000
  Tm2 Tm 0.08878 0.21143 0.45715 1.00000
  Tm3 Tm 0.58878 0.45715 0.21143 1.00000
  Tm4 Tm 0.91122 0.78857 0.54285 1.00000
  Ag1 Ag 0.46665 0.67299 0.43618 1.00000
  Ag2 Ag 0.03335 0.56382 0.32701 1.00000
  Ag3 Ag 0.53335 0.32701 0.56382 1.00000
  Ag4 Ag 0.96665 0.43618 0.67299 1.00000
  Ag5 Ag 0.64413 0.10192 0.35687 1.00000
  Ag6 Ag 0.85587 0.64313 0.89808 1.00000
  Ag7 Ag 0.35587 0.89808 0.64313 1.00000
  Ag8 Ag 0.14413 0.35687 0.10192 1.00000
  Ag9 Ag 0.30724 0.74537 0.01506 1.00000
  Ag10 Ag 0.19276 0.98494 0.25463 1.00000
  Ag11 Ag 0.69276 0.25463 0.98494 1.00000
  Ag12 Ag 0.80724 0.01506 0.74537 1.00000
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