Navigation

HEAS Data Platform · Materials Science Database

La4Ho2Tm5

Alexandria ALEX

Alex-ID: agm005646309 · Space group: C2/m (#12)

Basic Information

Formula
La4Ho2Tm5
Alex-ID
agm005646309
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.79
ų
Cell a
3.6622
Å
Cell b
9.5865
Å
Cell c
12.0847
Å
α angle
66.93
°
β angle
81.27
°
γ angle
67.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Ho2Tm5
La
4.00 · 36.4%
Ho
2.00 · 18.2%
Tm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
0.0496
eV/atom
Corrected total energy
-50.6789
eV
Raw total energy
-50.6789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_723_spg12

Decomposition

LaHoTm La7Tm LaTm2

Computed at

2023-06-24 07:53:18.382685

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: agm005646309).

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 agm005646309
data_agm005646309
_cell_length_a     3.66224
_cell_length_b     9.58648
_cell_length_c     12.08466
_cell_angle_alpha  66.92870
_cell_angle_beta   81.27426
_cell_angle_gamma  67.56563
_cell_volume       360.79187
_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 0.20048 0.11770 0.36428 1.00000
  La2 La 0.66765 0.29145 0.08030 1.00000
  La3 La 0.79952 0.88230 0.63572 1.00000
  La4 La 0.33235 0.70855 0.91970 1.00000
  Ho1 Ho 0.83496 0.55308 0.22397 1.00000
  Ho2 Ho 0.16504 0.44692 0.77603 1.00000
  Tm1 Tm 0.99597 0.12935 0.74915 1.00000
  Tm2 Tm 0.00403 0.87065 0.25085 1.00000
  Tm3 Tm 0.59218 0.65795 0.49957 1.00000
  Tm4 Tm 0.50000 0.00000 0.00000 1.00000
  Tm5 Tm 0.40782 0.34205 0.50043 1.00000
Get direct link