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TbEr2ScAg4

Alexandria ALEX

Alex-ID: agm032881173 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TbEr2ScAg4
Alex-ID
agm032881173
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
183.21
ų
Cell a
5.0804
Å
Cell b
5.0804
Å
Cell c
7.0984
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr2ScAg4
Tb
1.00 · 12.5%
Er
2.00 · 25.0%
Sc
1.00 · 12.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.3016
eV/atom
Corrected total energy
-33.9075
eV
Raw total energy
-33.9075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_262_spg65

Decomposition

Tb4ErAg5 TbEr4Ag5 ScAg

Computed at

2025-07-01 10:45:11

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: agm032881173).

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 agm032881173
data_agm032881173
_cell_length_a     5.08036
_cell_length_b     5.08036
_cell_length_c     7.09837
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.20933
_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 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.50000 0.74542 1.00000
  Ag2 Ag 0.00000 0.50000 0.25458 1.00000
  Ag3 Ag 0.50000 0.00000 0.74542 1.00000
  Ag4 Ag 0.50000 0.00000 0.25458 1.00000
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