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Er6Tm8Zr

Alexandria ALEX

Alex-ID: agm003699005 · Space group: R-3 (#148)

Basic Information

Formula
Er6Tm8Zr
Alex-ID
agm003699005
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
457.17
ų
Cell a
8.8860
Å
Cell b
8.8860
Å
Cell c
8.4271
Å
α angle
58.18
°
β angle
58.18
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Tm8Zr
Er
6.00 · 40.0%
Tm
8.00 · 53.3%
Zr
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1347
eV/atom
Formation energy
0.1253
eV/atom
Corrected total energy
-69.8172
eV
Raw total energy
-69.8172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
19.5317
Total magnetisation
0.0041
μB

Additional Information

Prototype ID

AB6C8_70_spg148

Decomposition

Er2Tm TmZr5 ErTm2

Computed at

2022-04-13 16:55:49.082617

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: agm003699005).

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 agm003699005
data_agm003699005
_cell_length_a     8.88599
_cell_length_b     8.88599
_cell_length_c     8.42708
_cell_angle_alpha  58.18165
_cell_angle_beta   58.18165
_cell_angle_gamma  60.00000
_cell_volume       457.16567
_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 0.45353 0.87441 0.87742 1.00000
  Er2 Er 0.12559 0.20536 0.12258 1.00000
  Er3 Er 0.20536 0.54647 0.12258 1.00000
  Er4 Er 0.79464 0.45353 0.87742 1.00000
  Er5 Er 0.87441 0.79464 0.87742 1.00000
  Er6 Er 0.54647 0.12559 0.12258 1.00000
  Tm1 Tm 0.25490 0.27449 0.57921 1.00000
  Tm2 Tm 0.72551 0.10860 0.42079 1.00000
  Tm3 Tm 0.10860 0.74510 0.42079 1.00000
  Tm4 Tm 0.57592 0.57592 0.27225 1.00000
  Tm5 Tm 0.42408 0.42408 0.72775 1.00000
  Tm6 Tm 0.89140 0.25490 0.57921 1.00000
  Tm7 Tm 0.27449 0.89140 0.57921 1.00000
  Tm8 Tm 0.74510 0.72551 0.42079 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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