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La(Y2Tm)2

Alexandria ALEX

Alex-ID: agm014258272 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
La(Y2Tm)2
Alex-ID
agm014258272
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
228.93
ų
Cell a
20.0012
Å
Cell b
20.0012
Å
Cell c
20.0012
Å
α angle
10.46
°
β angle
10.46
°
γ angle
10.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Y2Tm)2
La
1.00 · 14.3%
Y
4.00 · 57.1%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0441
eV/atom
Formation energy
0.0337
eV/atom
Corrected total energy
-39.4866
eV
Raw total energy
-39.4866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
13.3591
Total magnetisation
1.1145
μB

Additional Information

Prototype ID

AB2C4_847_spg8

Decomposition

Y5Tm LaY2 YTm2

Computed at

2025-05-17 11:49:51

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: agm014258272).

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 agm014258272
data_agm014258272
_cell_length_a     20.00120
_cell_length_b     20.00120
_cell_length_c     20.00120
_cell_angle_alpha  10.45776
_cell_angle_beta   10.45776
_cell_angle_gamma  10.45776
_cell_volume       228.93245
_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 0.95232 0.95232 0.95232 1.00000
  Y1 Y 0.85424 0.85424 0.85424 1.00000
  Y2 Y 0.33499 0.33499 0.33499 1.00000
  Y3 Y 0.76202 0.76202 0.76202 1.00000
  Y4 Y 0.23469 0.23469 0.23469 1.00000
  Tm1 Tm 0.14123 0.14123 0.14123 1.00000
  Tm2 Tm 0.04821 0.04821 0.04821 1.00000
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