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YEr(ScAg2)2

Alexandria ALEX

Alex-ID: agm047108700 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
YEr(ScAg2)2
Alex-ID
agm047108700
Elements
4
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
175.90
ų
Cell a
3.5144
Å
Cell b
7.0343
Å
Cell c
7.1153
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr(ScAg2)2
Y
1.00 · 12.5%
Er
1.00 · 12.5%
Sc
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.2953
eV/atom
Corrected total energy
-37.4563
eV
Raw total energy
-37.4563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
5.5377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_467_spg10

Decomposition

Y2ErAg3 YEr2Ag3 ScAg

Computed at

2025-03-12 23:52:30

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: agm047108700).

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 agm047108700
data_agm047108700
_cell_length_a     3.51441
_cell_length_b     7.03426
_cell_length_c     7.11525
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.89810
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.50000 0.25264 0.22785 1.00000
  Ag2 Ag 0.50000 0.74736 0.77215 1.00000
  Ag3 Ag 0.50000 0.74736 0.22785 1.00000
  Ag4 Ag 0.50000 0.25264 0.77215 1.00000
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