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YTm4Ag5

Alexandria ALEX

Alex-ID: agm015660894 · Space group: C2/m (#12)

Basic Information

Formula
YTm4Ag5
Alex-ID
agm015660894
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.17
ų
Cell a
8.0306
Å
Cell b
8.0306
Å
Cell c
6.2388
Å
α angle
75.18
°
β angle
75.18
°
γ angle
37.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm4Ag5
Y
1.00 · 10.0%
Tm
4.00 · 40.0%
Ag
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.3383
eV/atom
Corrected total energy
-41.9879
eV
Raw total energy
-41.9879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
4.9637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_70_spg2

Decomposition

YTm5Ag6 YTm2Ag3

Computed at

2024-11-01 11:14:02.655693

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: agm015660894).

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 agm015660894
data_agm015660894
_cell_length_a     8.03063
_cell_length_b     8.03063
_cell_length_c     6.23880
_cell_angle_alpha  75.17522
_cell_angle_beta   75.17522
_cell_angle_gamma  37.00231
_cell_volume       233.17087
_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 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.29911 0.29911 0.29888 1.00000
  Tm2 Tm 0.09977 0.09977 0.09966 1.00000
  Tm3 Tm 0.70089 0.70089 0.70112 1.00000
  Tm4 Tm 0.90023 0.90023 0.90034 1.00000
  Ag1 Ag 0.70176 0.70176 0.19788 1.00000
  Ag2 Ag 0.89809 0.89809 0.39663 1.00000
  Ag3 Ag 0.10191 0.10191 0.60337 1.00000
  Ag4 Ag 0.50000 0.50000 0.00000 1.00000
  Ag5 Ag 0.29824 0.29824 0.80212 1.00000
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