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ErTm3Zr

Alexandria ALEX

Alex-ID: agm005776330 · Space group: Fmmm (#69)

Basic Information

Formula
ErTm3Zr
Alex-ID
agm005776330
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
293.80
ų
Cell a
6.6446
Å
Cell b
6.6446
Å
Cell c
8.8737
Å
α angle
81.50
°
β angle
81.50
°
γ angle
127.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm3Zr
Er
2.00 · 20.0%
Tm
6.00 · 60.0%
Zr
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1902
eV/atom
Formation energy
0.1815
eV/atom
Corrected total energy
-51.2362
eV
Raw total energy
-51.2362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
15.8402
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

ABC3_7498_spg12

Decomposition

TmZr5 ErTm5 ErTm2

Computed at

2023-07-09 11:15:42.111990

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: agm005776330).

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 agm005776330
data_agm005776330
_cell_length_a     6.64459
_cell_length_b     6.64459
_cell_length_c     8.87367
_cell_angle_alpha  81.49919
_cell_angle_beta   81.49919
_cell_angle_gamma  127.31342
_cell_volume       293.79617
_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 0.63167 0.36833 0.50000 1.00000
  Er2 Er 0.36833 0.63167 0.50000 1.00000
  Tm1 Tm 0.30538 0.30538 0.88917 1.00000
  Tm2 Tm 0.69462 0.69462 0.11083 1.00000
  Tm3 Tm 0.03154 0.76169 0.70681 1.00000
  Tm4 Tm 0.23831 0.96846 0.29319 1.00000
  Tm5 Tm 0.96846 0.23831 0.29319 1.00000
  Tm6 Tm 0.76169 0.03154 0.70681 1.00000
  Zr1 Zr 0.74995 0.25005 0.00000 1.00000
  Zr2 Zr 0.25005 0.74995 0.00000 1.00000
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