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Tb(PrAg)2

Alexandria ALEX

Alex-ID: agm003399415 · Space group: Ibam (#72)

Basic Information

Formula
Tb(PrAg)2
Alex-ID
agm003399415
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
292.62
ų
Cell a
6.2982
Å
Cell b
7.8248
Å
Cell c
7.7769
Å
α angle
120.20
°
β angle
113.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PrAg)2
Tb
2.00 · 20.0%
Pr
4.00 · 40.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1864
eV/atom
Formation energy
-0.0403
eV/atom
Corrected total energy
-40.2081
eV
Raw total energy
-40.2081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
11.7863
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2_1135_spg72

Decomposition

TbPrAg2 Pr

Computed at

2022-02-09 16:17:13.197265

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: agm003399415).

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 agm003399415
data_agm003399415
_cell_length_a     6.29820
_cell_length_b     7.82479
_cell_length_c     7.77690
_cell_angle_alpha  120.20390
_cell_angle_beta   113.88674
_cell_angle_gamma  90.00000
_cell_volume       292.62332
_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 0.75000 0.50000 0.00000 1.00000
  Tb2 Tb 0.25000 0.50000 0.00000 1.00000
  Pr1 Pr 0.79176 0.64096 0.58351 1.00000
  Pr2 Pr 0.20824 0.35904 0.41649 1.00000
  Pr3 Pr 0.70824 0.05745 0.41649 1.00000
  Pr4 Pr 0.29176 0.94255 0.58351 1.00000
  Ag1 Ag 0.44440 0.77562 0.88881 1.00000
  Ag2 Ag 0.55560 0.22438 0.11119 1.00000
  Ag3 Ag 0.05560 0.88681 0.11119 1.00000
  Ag4 Ag 0.94440 0.11319 0.88881 1.00000
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