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La2TmAg3

Alexandria ALEX

Alex-ID: agm014686222 · Space group: Imma (#74)

Basic Information

Formula
La2TmAg3
Alex-ID
agm014686222
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
314.76
ų
Cell a
9.1529
Å
Cell b
9.1529
Å
Cell c
7.5552
Å
α angle
65.63
°
β angle
114.37
°
γ angle
146.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TmAg3
La
4.00 · 33.3%
Tm
2.00 · 16.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.2757
eV/atom
Corrected total energy
-49.0681
eV
Raw total energy
-49.0681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
10.6647
Total magnetisation
0.4139
μB

Additional Information

Prototype ID

AB2C3_4637_spg74

Decomposition

LaTmAg2 LaAg

Computed at

2025-04-14 23:26:07

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: agm014686222).

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 agm014686222
data_agm014686222
_cell_length_a     9.15293
_cell_length_b     9.15293
_cell_length_c     7.55524
_cell_angle_alpha  65.62593
_cell_angle_beta   114.37407
_cell_angle_gamma  146.55903
_cell_volume       314.75840
_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 0.32997 0.67003 0.58022 1.00000
  La2 La 0.00533 0.99467 0.25538 1.00000
  La3 La 0.67003 0.32997 0.41978 1.00000
  La4 La 0.99467 0.00533 0.74462 1.00000
  Tm1 Tm 0.66449 0.33551 0.91422 1.00000
  Tm2 Tm 0.33551 0.66449 0.08578 1.00000
  Ag1 Ag 0.82729 0.17271 0.29325 1.00000
  Ag2 Ag 0.17273 0.82727 0.13861 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.17271 0.82729 0.70675 1.00000
  Ag5 Ag 0.50000 0.50000 0.50000 1.00000
  Ag6 Ag 0.82727 0.17273 0.86139 1.00000
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