Navigation

HEAS Data Platform · Materials Science Database

La4Ho2Tm

Alexandria ALEX

Alex-ID: agm005881908 · Space group: Fdd2 (#43)

Basic Information

Formula
La4Ho2Tm
Alex-ID
agm005881908
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
484.16
ų
Cell a
12.7279
Å
Cell b
12.7280
Å
Cell c
6.8578
Å
α angle
97.00
°
β angle
97.00
°
γ angle
150.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Ho2Tm
Tm
2.00 · 14.3%
Ho
4.00 · 28.6%
La
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
0.0714
eV/atom
Corrected total energy
-65.6776
eV
Raw total energy
-65.6776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
23.7672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2695_spg43

Decomposition

LaHoTm La7Tm LaHo2

Computed at

2023-10-09 00:32:58

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: agm005881908).

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 agm005881908
data_agm005881908
_cell_length_a     12.72786
_cell_length_b     12.72796
_cell_length_c     6.85780
_cell_angle_alpha  97.00070
_cell_angle_beta   96.99940
_cell_angle_gamma  150.30303
_cell_volume       484.16218
_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
  Tm1 Tm 0.41709 0.66707 0.50019 1.00000
  Tm2 Tm 0.66710 0.41709 0.00022 1.00000
  Ho1 Ho 0.62711 0.31146 0.45746 1.00000
  Ho2 Ho 0.91982 0.10416 0.04281 1.00000
  Ho3 Ho 0.10415 0.91979 0.54280 1.00000
  Ho4 Ho 0.31147 0.62709 0.95749 1.00000
  La1 La 0.70628 0.16814 0.85533 1.00000
  La2 La 0.16807 0.70630 0.35530 1.00000
  La3 La 0.19164 0.79924 0.90330 1.00000
  La4 La 0.79924 0.19171 0.40330 1.00000
  La5 La 0.03875 0.14622 0.59703 1.00000
  La6 La 0.56300 0.60122 0.14532 1.00000
  La7 La 0.60127 0.56302 0.64536 1.00000
  La8 La 0.14625 0.03875 0.09703 1.00000
Get direct link