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ErTm3Zn2

Alexandria ALEX

Alex-ID: agm003422982 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ErTm3Zn2
Alex-ID
agm003422982
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
148.63
ų
Cell a
3.5178
Å
Cell b
3.5178
Å
Cell c
12.0110
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm3Zn2
Er
1.00 · 16.7%
Tm
3.00 · 50.0%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.2251
eV/atom
Corrected total energy
-21.8844
eV
Raw total energy
-21.8844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
6.4453
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Tm2Zn ErTmZn2 ErTm5

Computed at

2022-02-15 19:35:02.234458

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: agm003422982).

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 agm003422982
data_agm003422982
_cell_length_a     3.51779
_cell_length_b     3.51779
_cell_length_c     12.01095
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.63383
_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 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.70881 1.00000
  Tm3 Tm 0.00000 0.00000 0.29119 1.00000
  Zn1 Zn 0.50000 0.50000 0.85499 1.00000
  Zn2 Zn 0.50000 0.50000 0.14501 1.00000
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