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LaTm3Ag4

Alexandria ALEX

Alex-ID: agm047798947 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaTm3Ag4
Alex-ID
agm047798947
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
193.43
ų
Cell a
3.6098
Å
Cell b
3.6098
Å
Cell c
14.8440
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTm3Ag4
La
1.00 · 12.5%
Tm
3.00 · 37.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.3186
eV/atom
Corrected total energy
-32.2958
eV
Raw total energy
-32.2958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0427
eV
DOS at Fermi level
4.8241
Total magnetisation
0.0039
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

LaTm4Ag5 LaTmAg2

Computed at

2025-02-06 20:21:39

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: agm047798947).

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 agm047798947
data_agm047798947
_cell_length_a     3.60982
_cell_length_b     3.60982
_cell_length_c     14.84395
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.42873
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.25888 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.00000 0.74112 1.00000
  Ag1 Ag 0.50000 0.50000 0.85412 1.00000
  Ag2 Ag 0.50000 0.50000 0.14588 1.00000
  Ag3 Ag 0.50000 0.50000 0.37866 1.00000
  Ag4 Ag 0.50000 0.50000 0.62134 1.00000
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