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TmAl3Ag2

Alexandria ALEX

Alex-ID: agm014851925 · Space group: Pmmn (#59)

Basic Information

Formula
TmAl3Ag2
Alex-ID
agm014851925
Elements
3
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
229.22
ų
Cell a
4.2895
Å
Cell b
6.0518
Å
Cell c
8.8302
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAl3Ag2
Tm
2.00 · 16.7%
Al
6.00 · 50.0%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-0.2391
eV/atom
Corrected total energy
-45.6906
eV
Raw total energy
-45.6906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
4.3194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1789_spg15

Decomposition

Tm3Al7Ag2 TmAl5Ag7 TmAl3

Computed at

2025-04-13 12:19:19

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: agm014851925).

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 agm014851925
data_agm014851925
_cell_length_a     4.28948
_cell_length_b     6.05175
_cell_length_c     8.83015
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.22083
_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 0.00000 0.71206 0.50000 1.00000
  Tm2 Tm 0.50000 0.28794 0.00000 1.00000
  Al1 Al 0.00000 0.14235 0.28312 1.00000
  Al2 Al 0.50000 0.06833 0.50000 1.00000
  Al3 Al 0.00000 0.14235 0.71688 1.00000
  Al4 Al 0.50000 0.85765 0.78312 1.00000
  Al5 Al 0.00000 0.93167 0.00000 1.00000
  Al6 Al 0.50000 0.85765 0.21688 1.00000
  Ag1 Ag 0.50000 0.43259 0.33993 1.00000
  Ag2 Ag 0.50000 0.43259 0.66007 1.00000
  Ag3 Ag 0.00000 0.56741 0.83993 1.00000
  Ag4 Ag 0.00000 0.56741 0.16007 1.00000
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