Navigation

HEAS Data Platform · Materials Science Database

ErTm5

Alexandria ALEX

Alex-ID: agm010185152 · Space group: P-3m1 (#164)

Basic Information

Formula
ErTm5
Alex-ID
agm010185152
Elements
2
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
179.44
ų
Cell a
3.4866
Å
Cell b
3.4866
Å
Cell c
17.0443
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm5
Er
1.00 · 16.7%
Tm
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
0.0290
eV/atom
Corrected total energy
-26.7463
eV
Raw total energy
-26.7463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
9.7881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_683_spg8

Decomposition

ErTm5

Computed at

2024-04-21 18:42:45.146883

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: agm010185152).

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 agm010185152
data_agm010185152
_cell_length_a     3.48664
_cell_length_b     3.48664
_cell_length_c     17.04428
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       179.44169
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.66667 0.33333 0.83283 1.00000
  Tm2 Tm 0.33333 0.66667 0.66646 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.66667 0.33333 0.33354 1.00000
  Tm5 Tm 0.33333 0.66667 0.16717 1.00000
Get direct link