Navigation

HEAS Data Platform · Materials Science Database

Er6Tm2Zr

Alexandria ALEX

Alex-ID: agm005692139 · Space group: P-6m2 (#187)

Basic Information

Formula
Er6Tm2Zr
Alex-ID
agm005692139
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
270.24
ų
Cell a
3.5031
Å
Cell b
3.5031
Å
Cell c
25.4288
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Tm2Zr
Er
6.00 · 66.7%
Tm
2.00 · 22.2%
Zr
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
0.0624
eV/atom
Corrected total energy
-44.3070
eV
Raw total energy
-44.3070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
16.0471
Total magnetisation
1.4835
μB

Additional Information

Prototype ID

AB2C6_374_spg187

Decomposition

Er2Tm TmZr5 Er5Tm

Computed at

2023-07-14 12:37:57.989203

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: agm005692139).

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 agm005692139
data_agm005692139
_cell_length_a     3.50305
_cell_length_b     3.50305
_cell_length_c     25.42883
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       270.24015
_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 0.33333 0.66667 0.89861 1.00000
  Er2 Er 0.00000 0.00000 0.43330 1.00000
  Er3 Er 0.00000 0.00000 0.78548 1.00000
  Er4 Er 0.00000 0.00000 0.21452 1.00000
  Er5 Er 0.00000 0.00000 0.56670 1.00000
  Er6 Er 0.33333 0.66667 0.10139 1.00000
  Tm1 Tm 0.33333 0.66667 0.32456 1.00000
  Tm2 Tm 0.33333 0.66667 0.67544 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Get direct link