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La2Y2Tm3

Alexandria ALEX

Alex-ID: agm003306293 · Space group: C2/m (#12)

Basic Information

Formula
La2Y2Tm3
Alex-ID
agm003306293
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.06
ų
Cell a
5.0807
Å
Cell b
6.2209
Å
Cell c
8.0291
Å
α angle
97.81
°
β angle
90.00
°
γ angle
114.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Y2Tm3
La
2.00 · 28.6%
Y
2.00 · 28.6%
Tm
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
0.0379
eV/atom
Corrected total energy
-35.9305
eV
Raw total energy
-35.9305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3755
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_196_spg12

Decomposition

LaY2 YTm2 LaTm2

Computed at

2022-02-04 00:36:58.302527

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: agm003306293).

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 agm003306293
data_agm003306293
_cell_length_a     5.08069
_cell_length_b     6.22086
_cell_length_c     8.02908
_cell_angle_alpha  97.81445
_cell_angle_beta   90.00000
_cell_angle_gamma  114.10180
_cell_volume       229.06160
_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 0.14320 0.28640 0.42432 1.00000
  La2 La 0.85680 0.71360 0.57568 1.00000
  Y1 Y 0.57005 0.14010 0.72181 1.00000
  Y2 Y 0.42995 0.85990 0.27819 1.00000
  Tm1 Tm 0.28409 0.56819 0.86267 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.71591 0.43181 0.13733 1.00000
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