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Tm3(AlAg)4

Alexandria ALEX

Alex-ID: agm005696023 · Space group: Immm (#71)

Basic Information

Formula
Tm3(AlAg)4
Alex-ID
agm005696023
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
223.62
ų
Cell a
3.4546
Å
Cell b
4.6147
Å
Cell c
14.3203
Å
α angle
80.73
°
β angle
83.06
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(AlAg)4
Tm
3.00 · 27.3%
Al
4.00 · 36.4%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.3564
eV/atom
Corrected total energy
-43.7223
eV
Raw total energy
-43.7223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

TmAl2Ag TmAg2

Computed at

2023-07-01 23:31:50.346937

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: agm005696023).

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 agm005696023
data_agm005696023
_cell_length_a     3.45463
_cell_length_b     4.61473
_cell_length_c     14.32033
_cell_angle_alpha  80.73221
_cell_angle_beta   83.06037
_cell_angle_gamma  90.02678
_cell_volume       223.62024
_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 0.14241 0.64226 0.71594 1.00000
  Tm2 Tm 0.85762 0.35777 0.28406 1.00000
  Tm3 Tm 0.00001 0.00002 1.00000 1.00000
  Al1 Al 0.54726 0.54715 0.90609 1.00000
  Al2 Al 0.45276 0.45288 0.09391 1.00000
  Al3 Al 0.31241 0.81250 0.37434 1.00000
  Al4 Al 0.68762 0.18753 0.62565 1.00000
  Ag1 Ag 0.59374 0.09367 0.81335 1.00000
  Ag2 Ag 0.26325 0.26307 0.47366 1.00000
  Ag3 Ag 0.73677 0.73694 0.52636 1.00000
  Ag4 Ag 0.40629 0.90637 0.18664 1.00000
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