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Tb3Y(TmAg3)2

Alexandria ALEX

Alex-ID: agm030972265 · Space group: Cmmm (#65)

Basic Information

Formula
Tb3Y(TmAg3)2
Alex-ID
agm030972265
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
286.84
ų
Cell a
8.0667
Å
Cell b
8.0667
Å
Cell c
7.3553
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Y(TmAg3)2
Tb
3.00 · 25.0%
Y
1.00 · 8.3%
Tm
2.00 · 16.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.3253
eV/atom
Corrected total energy
-50.3143
eV
Raw total energy
-50.3143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
6.6672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

YTm2Ag3 Tb4TmAg5 Tb4YAg5

Computed at

2024-12-06 11:01:38

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: agm030972265).

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 agm030972265
data_agm030972265
_cell_length_a     8.06668
_cell_length_b     8.06668
_cell_length_c     7.35527
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.18022
_cell_volume       286.83553
_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 0.66605 0.33395 0.50000 1.00000
  Tb2 Tb 0.33395 0.66605 0.50000 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.33291 0.66709 0.00000 1.00000
  Tm2 Tm 0.66709 0.33291 0.00000 1.00000
  Ag1 Ag 0.16857 0.83143 0.24381 1.00000
  Ag2 Ag 0.50000 0.50000 0.75450 1.00000
  Ag3 Ag 0.83143 0.16857 0.75619 1.00000
  Ag4 Ag 0.83143 0.16857 0.24381 1.00000
  Ag5 Ag 0.50000 0.50000 0.24550 1.00000
  Ag6 Ag 0.16857 0.83143 0.75619 1.00000
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