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La3(YTm)2

Alexandria ALEX

Alex-ID: agm012249153 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La3(YTm)2
Alex-ID
agm012249153
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.80
ų
Cell a
8.0508
Å
Cell b
8.0508
Å
Cell c
8.9090
Å
α angle
68.46
°
β angle
111.54
°
γ angle
153.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(YTm)2
La
3.00 · 42.9%
Y
2.00 · 28.6%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
0.0259
eV/atom
Corrected total energy
-36.4702
eV
Raw total energy
-36.4702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6701
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B2C3_34_spg12

Decomposition

La7Tm LaY2 LaTm2

Computed at

2025-05-31 00:01:29

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: agm012249153).

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 agm012249153
data_agm012249153
_cell_length_a     8.05084
_cell_length_b     8.05084
_cell_length_c     8.90903
_cell_angle_alpha  68.46087
_cell_angle_beta   111.53913
_cell_angle_gamma  153.96092
_cell_volume       234.80463
_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
  La2 La 0.57381 0.42619 0.71531 1.00000
  La3 La 0.42619 0.57381 0.28469 1.00000
  Y1 Y 0.14574 0.85426 0.42693 1.00000
  Y2 Y 0.85426 0.14574 0.57307 1.00000
  Tm1 Tm 0.28580 0.71420 0.85888 1.00000
  Tm2 Tm 0.71420 0.28580 0.14112 1.00000
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