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Er3Tm2Zn

Alexandria ALEX

Alex-ID: agm035874558 · Space group: Cmmm (#65)

Basic Information

Formula
Er3Tm2Zn
Alex-ID
agm035874558
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
166.98
ų
Cell a
5.3348
Å
Cell b
3.5904
Å
Cell c
9.1149
Å
α angle
90.00
°
β angle
106.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Tm2Zn
Er
3.00 · 50.0%
Tm
2.00 · 33.3%
Zn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.0999
eV/atom
Corrected total energy
-24.5094
eV
Raw total energy
-24.5094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5121
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3_1921_spg65

Decomposition

Er2Tm ErTm2 ErTmZn2

Computed at

2025-04-15 11:17:52

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: agm035874558).

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 agm035874558
data_agm035874558
_cell_length_a     5.33482
_cell_length_b     3.59044
_cell_length_c     9.11491
_cell_angle_alpha  90.00000
_cell_angle_beta   106.98140
_cell_angle_gamma  90.00000
_cell_volume       166.97810
_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 0.31067 0.00000 0.62170 1.00000
  Er2 Er 0.68933 0.00000 0.37830 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.13640 0.50000 0.27226 1.00000
  Tm2 Tm 0.86360 0.50000 0.72774 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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