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YEr(TmAg2)2

Alexandria ALEX

Alex-ID: agm020090252 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
YEr(TmAg2)2
Alex-ID
agm020090252
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
375.22
ų
Cell a
7.1780
Å
Cell b
7.1780
Å
Cell c
7.2824
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr(TmAg2)2
Y
2.00 · 12.5%
Er
2.00 · 12.5%
Tm
4.00 · 25.0%
Ag
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.3337
eV/atom
Corrected total energy
-68.0869
eV
Raw total energy
-68.0869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6251
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

Y2TmAg3 ErTm2Ag3 Er2TmAg3

Computed at

2024-11-13 23:26:06.972475

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: agm020090252).

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 agm020090252
data_agm020090252
_cell_length_a     7.17805
_cell_length_b     7.17805
_cell_length_c     7.28238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       375.21989
_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 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.50000 0.00000 0.50000 1.00000
  Tm4 Tm 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.75129 0.75129 0.74464 1.00000
  Ag2 Ag 0.24871 0.24871 0.74464 1.00000
  Ag3 Ag 0.75129 0.75129 0.25536 1.00000
  Ag4 Ag 0.24871 0.24871 0.25536 1.00000
  Ag5 Ag 0.24871 0.75129 0.25536 1.00000
  Ag6 Ag 0.24871 0.75129 0.74464 1.00000
  Ag7 Ag 0.75129 0.24871 0.25536 1.00000
  Ag8 Ag 0.75129 0.24871 0.74464 1.00000
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