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HEAS Data Platform · Materials Science Database

Er3Tm2Zn3

Alexandria ALEX

Alex-ID: agm003328678 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Er3Tm2Zn3
Alex-ID
agm003328678
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
192.58
ų
Cell a
3.5551
Å
Cell b
5.1143
Å
Cell c
11.0404
Å
α angle
103.39
°
β angle
99.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Tm2Zn3
Er
3.00 · 37.5%
Tm
2.00 · 25.0%
Zn
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.2523
eV/atom
Corrected total energy
-28.4847
eV
Raw total energy
-28.4847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0788
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C3_128_spg71

Decomposition

Er2Tm Er5Tm ErTmZn2

Computed at

2022-01-23 03:27:56.858275

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: agm003328678).

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 agm003328678
data_agm003328678
_cell_length_a     3.55515
_cell_length_b     5.11426
_cell_length_c     11.04039
_cell_angle_alpha  103.39223
_cell_angle_beta   99.26532
_cell_angle_gamma  90.00000
_cell_volume       192.58435
_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 0.61895 0.61895 0.23791 1.00000
  Er2 Er 0.38105 0.38105 0.76209 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.72895 0.22895 0.45789 1.00000
  Tm2 Tm 0.27105 0.77105 0.54211 1.00000
  Zn1 Zn 0.11566 0.11566 0.23132 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.88434 0.88434 0.76868 1.00000
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