Navigation

HEAS Data Platform · Materials Science Database

La4HoTm6

Alexandria ALEX

Alex-ID: agm006089418 · Space group: I-42m (#121)

Basic Information

Formula
La4HoTm6
Alex-ID
agm006089418
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
382.00
ų
Cell a
9.7099
Å
Cell b
9.7099
Å
Cell c
9.7099
Å
α angle
58.56
°
β angle
139.54
°
γ angle
139.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4HoTm6
La
4.00 · 36.4%
Ho
1.00 · 9.1%
Tm
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2994
eV/atom
Formation energy
0.2925
eV/atom
Corrected total energy
-47.9000
eV
Raw total energy
-47.9000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_73_spg8

Decomposition

LaHoTm La7Tm LaTm2

Computed at

2023-10-05 07:26:37

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: agm006089418).

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 agm006089418
data_agm006089418
_cell_length_a     9.70994
_cell_length_b     9.70994
_cell_length_c     9.70994
_cell_angle_alpha  58.55916
_cell_angle_beta   139.53556
_cell_angle_gamma  139.53557
_cell_volume       381.99965
_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 1.00000 0.63389 0.01251 1.00000
  La2 La 0.37862 0.36611 0.36611 1.00000
  La3 La 1.00000 0.01251 0.63389 1.00000
  La4 La 0.62138 0.98749 0.98749 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.79406 0.44290 1.00000
  Tm2 Tm 0.00000 0.44290 0.79406 1.00000
  Tm3 Tm 0.35116 0.55710 0.55710 1.00000
  Tm4 Tm 0.50000 0.50000 0.00000 1.00000
  Tm5 Tm 0.64884 0.20594 0.20594 1.00000
  Tm6 Tm 0.50000 0.00000 0.50000 1.00000
Get direct link