Navigation

HEAS Data Platform · Materials Science Database

HoEr2Tm3

Alexandria ALEX

Alex-ID: agm024703387 · Space group: P-31m (#162)

Basic Information

Formula
HoEr2Tm3
Alex-ID
agm024703387
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
360.99
ų
Cell a
6.0768
Å
Cell b
6.0768
Å
Cell c
11.2878
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr2Tm3
Ho
2.00 · 16.7%
Er
4.00 · 33.3%
Tm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
0.0063
eV/atom
Corrected total energy
-54.1615
eV
Raw total energy
-54.1615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
16.6535
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

Er2Tm ErTm2 Ho7Er2

Computed at

2025-02-27 08:48:56

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: agm024703387).

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 agm024703387
data_agm024703387
_cell_length_a     6.07679
_cell_length_b     6.07679
_cell_length_c     11.28784
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       360.98617
_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 0.33333 0.66667 0.00000 1.00000
  Ho2 Ho 0.66667 0.33333 0.00000 1.00000
  Er1 Er 0.66667 0.33333 0.50000 1.00000
  Er2 Er 0.33333 0.66667 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.33318 0.00000 0.25016 1.00000
  Tm2 Tm 0.33318 0.33318 0.74984 1.00000
  Tm3 Tm 0.66682 0.00000 0.74984 1.00000
  Tm4 Tm 0.00000 0.33318 0.25016 1.00000
  Tm5 Tm 0.66682 0.66682 0.25016 1.00000
  Tm6 Tm 0.00000 0.66682 0.74984 1.00000
Get direct link