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Tb3Er(TmAg3)2

Alexandria ALEX

Alex-ID: agm030463161 · Space group: Cmmm (#65)

Basic Information

Formula
Tb3Er(TmAg3)2
Alex-ID
agm030463161
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
285.14
ų
Cell a
8.0472
Å
Cell b
8.0472
Å
Cell c
7.3458
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Er(TmAg3)2
Tb
3.00 · 25.0%
Er
1.00 · 8.3%
Tm
2.00 · 16.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.3265
eV/atom
Corrected total energy
-48.4287
eV
Raw total energy
-48.4287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
6.5700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Tb4TmAg5 ErTm2Ag3 Tb4ErAg5

Computed at

2024-11-14 00:49:36.455779

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: agm030463161).

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 agm030463161
data_agm030463161
_cell_length_a     8.04719
_cell_length_b     8.04719
_cell_length_c     7.34577
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.17225
_cell_volume       285.13550
_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 0.33349 0.66651 0.00000 1.00000
  Tb2 Tb 0.66651 0.33349 0.00000 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.66680 0.33320 0.50000 1.00000
  Tm2 Tm 0.33320 0.66680 0.50000 1.00000
  Ag1 Ag 0.83284 0.16716 0.74214 1.00000
  Ag2 Ag 0.50000 0.50000 0.25759 1.00000
  Ag3 Ag 0.16716 0.83284 0.25786 1.00000
  Ag4 Ag 0.16716 0.83284 0.74214 1.00000
  Ag5 Ag 0.50000 0.50000 0.74241 1.00000
  Ag6 Ag 0.83284 0.16716 0.25786 1.00000
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