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Tb2PrAg3

Alexandria ALEX

Alex-ID: agm019762406 · Space group: Imma (#74)

Basic Information

Formula
Tb2PrAg3
Alex-ID
agm019762406
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
303.06
ų
Cell a
9.0518
Å
Cell b
9.0518
Å
Cell c
9.0518
Å
α angle
146.51
°
β angle
131.64
°
γ angle
60.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PrAg3
Tb
4.00 · 33.3%
Pr
2.00 · 16.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.2851
eV/atom
Corrected total energy
-48.6259
eV
Raw total energy
-48.6259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
9.2972
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB2C3_936_spg15

Decomposition

Tb4PrAg5 TbPrAg2

Computed at

2025-02-26 15:56:01

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: agm019762406).

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 agm019762406
data_agm019762406
_cell_length_a     9.05178
_cell_length_b     9.05178
_cell_length_c     9.05178
_cell_angle_alpha  146.50861
_cell_angle_beta   131.63704
_cell_angle_gamma  60.10723
_cell_volume       303.05897
_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
  Tb1 Tb 0.91553 0.16553 0.75000 1.00000
  Tb2 Tb 0.25319 0.50319 0.75000 1.00000
  Tb3 Tb 0.08447 0.83447 0.25000 1.00000
  Tb4 Tb 0.74681 0.49681 0.25000 1.00000
  Pr1 Pr 0.58148 0.83148 0.75000 1.00000
  Pr2 Pr 0.41852 0.16852 0.25000 1.00000
  Ag1 Ag 0.68367 0.66274 0.02093 1.00000
  Ag2 Ag 0.85819 0.33726 0.52093 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Ag4 Ag 0.31633 0.33726 0.97907 1.00000
  Ag5 Ag 0.50000 0.00000 0.50000 1.00000
  Ag6 Ag 0.14181 0.66274 0.47907 1.00000
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