Navigation

HEAS Data Platform · Materials Science Database

Ho6ErTm2Th3

Alexandria ALEX

Alex-ID: agm004660366 · Space group: C2/m (#12)

Basic Information

Formula
Ho6ErTm2Th3
Alex-ID
agm004660366
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.32
ų
Cell a
6.1367
Å
Cell b
6.1367
Å
Cell c
11.6552
Å
α angle
95.04
°
β angle
95.04
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6ErTm2Th3
Ho
6.00 · 50.0%
Er
1.00 · 8.3%
Tm
2.00 · 16.7%
Th
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
0.0272
eV/atom
Corrected total energy
-62.9182
eV
Raw total energy
-62.9182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4497
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

ErTm2 Ho2Th

Computed at

2022-06-27 12:43:23.657729

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: agm004660366).

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 agm004660366
data_agm004660366
_cell_length_a     6.13668
_cell_length_b     6.13668
_cell_length_c     11.65522
_cell_angle_alpha  95.04150
_cell_angle_beta   95.04150
_cell_angle_gamma  119.97089
_cell_volume       374.31556
_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
  Ho1 Ho 0.91623 0.58280 0.74793 1.00000
  Ho2 Ho 0.75034 0.75034 0.25206 1.00000
  Ho3 Ho 0.08377 0.41720 0.25207 1.00000
  Ho4 Ho 0.58280 0.91623 0.74793 1.00000
  Ho5 Ho 0.24966 0.24966 0.74794 1.00000
  Ho6 Ho 0.41720 0.08377 0.25207 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.33327 0.66673 0.00000 1.00000
  Tm2 Tm 0.66673 0.33327 0.00000 1.00000
  Th1 Th 0.16662 0.83338 0.50000 1.00000
  Th2 Th 0.83338 0.16662 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.50000 1.00000
Get direct link