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TmAgAu2

Alexandria ALEX

Alex-ID: agm005643192 · Space group: Pmmn (#59)

Basic Information

Formula
TmAgAu2
Alex-ID
agm005643192
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
159.53
ų
Cell a
4.9146
Å
Cell b
5.0198
Å
Cell c
6.4664
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAgAu2
Tm
2.00 · 25.0%
Ag
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.6171
eV/atom
Corrected total energy
-32.6920
eV
Raw total energy
-32.6920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0287
eV
DOS at Fermi level
3.9194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_43_spg59

Decomposition

TmAu2 Ag

Computed at

2023-07-11 18:19:48.500054

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: agm005643192).

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 agm005643192
data_agm005643192
_cell_length_a     4.91460
_cell_length_b     5.01979
_cell_length_c     6.46635
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.52656
_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 0.50000 0.68246 0.50000 1.00000
  Tm2 Tm 0.00000 0.31754 0.00000 1.00000
  Ag1 Ag 0.00000 0.30441 0.50000 1.00000
  Ag2 Ag 0.50000 0.69559 0.00000 1.00000
  Au1 Au 0.50000 0.18770 0.24614 1.00000
  Au2 Au 0.50000 0.18770 0.75386 1.00000
  Au3 Au 0.00000 0.81230 0.74614 1.00000
  Au4 Au 0.00000 0.81230 0.25386 1.00000
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