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La(YTm4)2

Alexandria ALEX

Alex-ID: agm003522013 · Space group: C2/m (#12)

Basic Information

Formula
La(YTm4)2
Alex-ID
agm003522013
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.72
ų
Cell a
5.4067
Å
Cell b
8.3147
Å
Cell c
9.0086
Å
α angle
114.88
°
β angle
107.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(YTm4)2
La
1.00 · 9.1%
Y
2.00 · 18.2%
Tm
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1186
eV/atom
Formation energy
0.1117
eV/atom
Corrected total energy
-52.3967
eV
Raw total energy
-52.3967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1705
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

YTm7 YTm2 LaTm2

Computed at

2022-03-18 13:42:07.814075

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: agm003522013).

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 agm003522013
data_agm003522013
_cell_length_a     5.40671
_cell_length_b     8.31471
_cell_length_c     9.00863
_cell_angle_alpha  114.87949
_cell_angle_beta   107.46272
_cell_angle_gamma  90.00000
_cell_volume       346.71825
_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 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.79645 0.34585 0.59291 1.00000
  Y2 Y 0.20355 0.65415 0.40709 1.00000
  Tm1 Tm 0.38576 0.55309 0.77153 1.00000
  Tm2 Tm 0.66979 0.89577 0.33958 1.00000
  Tm3 Tm 0.84164 0.80246 0.68328 1.00000
  Tm4 Tm 0.97892 0.27738 0.95783 1.00000
  Tm5 Tm 0.15836 0.19754 0.31672 1.00000
  Tm6 Tm 0.33021 0.10423 0.66042 1.00000
  Tm7 Tm 0.61424 0.44691 0.22847 1.00000
  Tm8 Tm 0.02108 0.72262 0.04217 1.00000
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