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Tm5Ag3

Alexandria ALEX

Alex-ID: agm009174835 · Space group: Immm (#71)

Basic Information

Formula
Tm5Ag3
Alex-ID
agm009174835
Elements
2
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
198.62
ų
Cell a
11.0763
Å
Cell b
11.0763
Å
Cell c
11.0763
Å
α angle
161.22
°
β angle
152.97
°
γ angle
33.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Ag3
Tm
5.00 · 62.5%
Ag
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-0.2350
eV/atom
Corrected total energy
-32.7915
eV
Raw total energy
-32.7915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
6.1634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_368_spg5

Decomposition

TmAg Tm

Computed at

2024-05-09 08:13:35.991164

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: agm009174835).

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 agm009174835
data_agm009174835
_cell_length_a     11.07627
_cell_length_b     11.07627
_cell_length_c     11.07627
_cell_angle_alpha  161.22198
_cell_angle_beta   152.97215
_cell_angle_gamma  33.11680
_cell_volume       198.61988
_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
  Tm1 Tm 0.87921 0.87921 0.00000 1.00000
  Tm2 Tm 0.12079 0.12079 0.00000 1.00000
  Tm3 Tm 0.50000 0.00000 0.50000 1.00000
  Tm4 Tm 0.26878 0.76878 0.50000 1.00000
  Tm5 Tm 0.73122 0.23122 0.50000 1.00000
  Ag1 Ag 0.38317 0.38317 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  Ag3 Ag 0.61683 0.61683 0.00000 1.00000
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