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YEr3(TmAg3)2

Alexandria ALEX

Alex-ID: agm034893361 · Space group: Cmmm (#65)

Basic Information

Formula
YEr3(TmAg3)2
Alex-ID
agm034893361
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
281.15
ų
Cell a
8.0112
Å
Cell b
8.0112
Å
Cell c
7.3109
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr3(TmAg3)2
Y
1.00 · 8.3%
Er
3.00 · 25.0%
Tm
2.00 · 16.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.3353
eV/atom
Corrected total energy
-50.2259
eV
Raw total energy
-50.2259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
6.9401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

Y2TmAg3 Er2TmAg3

Computed at

2024-11-09 08:07:01.832020

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: agm034893361).

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 agm034893361
data_agm034893361
_cell_length_a     8.01119
_cell_length_b     8.01119
_cell_length_c     7.31091
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.18766
_cell_volume       281.14794
_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 0.00000 1.00000
  Er1 Er 0.33385 0.66615 0.50000 1.00000
  Er2 Er 0.66615 0.33385 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.66714 0.33286 0.00000 1.00000
  Tm2 Tm 0.33286 0.66714 0.00000 1.00000
  Ag1 Ag 0.83157 0.16843 0.25019 1.00000
  Ag2 Ag 0.50000 0.50000 0.74792 1.00000
  Ag3 Ag 0.16843 0.83157 0.74981 1.00000
  Ag4 Ag 0.16843 0.83157 0.25019 1.00000
  Ag5 Ag 0.50000 0.50000 0.25208 1.00000
  Ag6 Ag 0.83157 0.16843 0.74981 1.00000
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