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HEAS Data Platform · Materials Science Database

Er2Tm3Zr

Alexandria ALEX

Alex-ID: agm003415313 · Space group: C2/m (#12)

Basic Information

Formula
Er2Tm3Zr
Alex-ID
agm003415313
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.33
ų
Cell a
3.3461
Å
Cell b
8.6736
Å
Cell c
12.6777
Å
α angle
77.85
°
β angle
82.42
°
γ angle
78.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Tm3Zr
Er
4.00 · 33.3%
Tm
6.00 · 50.0%
Zr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1804
eV/atom
Formation energy
0.1718
eV/atom
Corrected total energy
-60.1146
eV
Raw total energy
-60.1146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
18.4006
Total magnetisation
0.0095
μB

Additional Information

Prototype ID

AB2C3_1038_spg12

Decomposition

Er2Tm TmZr5 ErTm2

Computed at

2022-02-15 22:50:03.016997

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: agm003415313).

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 agm003415313
data_agm003415313
_cell_length_a     3.34606
_cell_length_b     8.67362
_cell_length_c     12.67772
_cell_angle_alpha  77.84552
_cell_angle_beta   82.41678
_cell_angle_gamma  78.87869
_cell_volume       351.33142
_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 0.82158 0.47939 0.87745 1.00000
  Er2 Er 0.17842 0.52061 0.12255 1.00000
  Er3 Er 0.64894 0.17037 0.53176 1.00000
  Er4 Er 0.35106 0.82963 0.46824 1.00000
  Tm1 Tm 0.03465 0.15006 0.78064 1.00000
  Tm2 Tm 0.96535 0.84994 0.21936 1.00000
  Tm3 Tm 0.59920 0.83068 0.97093 1.00000
  Tm4 Tm 0.40080 0.16932 0.02907 1.00000
  Tm5 Tm 0.74663 0.80411 0.70264 1.00000
  Tm6 Tm 0.25337 0.19589 0.29736 1.00000
  Zr1 Zr 0.43383 0.48468 0.64765 1.00000
  Zr2 Zr 0.56617 0.51532 0.35235 1.00000
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