Navigation

HEAS Data Platform · Materials Science Database

La(YTm6)2

Alexandria ALEX

Alex-ID: agm005771367 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La(YTm6)2
Alex-ID
agm005771367
Elements
3
Sites
30
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
937.80
ų
Cell a
6.5512
Å
Cell b
6.5512
Å
Cell c
24.6028
Å
α angle
83.25
°
β angle
96.75
°
γ angle
65.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(YTm6)2
La
2.00 · 6.7%
Y
4.00 · 13.3%
Tm
24.00 · 80.0%

Energy & Stability

Energy above hull
0.1167
eV/atom
Formation energy
0.1108
eV/atom
Corrected total energy
-139.7005
eV
Raw total energy
-139.7005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
46.5634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_73_spg12

Decomposition

YTm7 YTm2 LaTm2

Computed at

2023-07-18 13:42:16.921960

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: agm005771367).

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 agm005771367
data_agm005771367
_cell_length_a     6.55117
_cell_length_b     6.55117
_cell_length_c     24.60279
_cell_angle_alpha  83.25088
_cell_angle_beta   96.74913
_cell_angle_gamma  65.49023
_cell_volume       937.80076
_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 0.49999 0.00001 0.99999 1.00000
  La2 La 0.00001 0.49999 0.00001 1.00000
  Y1 Y 0.45430 0.04570 0.27348 1.00000
  Y2 Y 0.95428 0.54572 0.27346 1.00000
  Y3 Y 0.04570 0.45430 0.72652 1.00000
  Y4 Y 0.54572 0.95428 0.72654 1.00000
  Tm1 Tm 0.59803 0.40197 0.79664 1.00000
  Tm2 Tm 0.09803 0.90197 0.79664 1.00000
  Tm3 Tm 0.89665 0.60335 0.86022 1.00000
  Tm4 Tm 0.44282 0.55717 0.92257 1.00000
  Tm5 Tm 0.99840 0.00158 0.33251 1.00000
  Tm6 Tm 0.05718 0.94283 0.07743 1.00000
  Tm7 Tm 0.66653 0.33347 0.55415 1.00000
  Tm8 Tm 0.49842 0.50160 0.33251 1.00000
  Tm9 Tm 0.39663 0.10337 0.86021 1.00000
  Tm10 Tm 0.60335 0.89665 0.13978 1.00000
  Tm11 Tm 0.18102 0.31898 0.57327 1.00000
  Tm12 Tm 0.83347 0.16653 0.44585 1.00000
  Tm13 Tm 0.00158 0.99840 0.66749 1.00000
  Tm14 Tm 0.31898 0.18102 0.42673 1.00000
  Tm15 Tm 0.10337 0.39663 0.13979 1.00000
  Tm16 Tm 0.81903 0.68097 0.42675 1.00000
  Tm17 Tm 0.68097 0.81903 0.57325 1.00000
  Tm18 Tm 0.90197 0.09803 0.20336 1.00000
  Tm19 Tm 0.16653 0.83347 0.55415 1.00000
  Tm20 Tm 0.50160 0.49842 0.66749 1.00000
  Tm21 Tm 0.94283 0.05718 0.92257 1.00000
  Tm22 Tm 0.40197 0.59803 0.20336 1.00000
  Tm23 Tm 0.33347 0.66653 0.44585 1.00000
  Tm24 Tm 0.55717 0.44282 0.07743 1.00000
Get direct link