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ErTmZn

Alexandria ALEX

Alex-ID: agm015473347 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ErTmZn
Alex-ID
agm015473347
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
147.87
ų
Cell a
8.2519
Å
Cell b
8.2519
Å
Cell c
5.1432
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTmZn
Er
2.00 · 33.3%
Tm
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.2303
eV/atom
Corrected total energy
-22.0069
eV
Raw total energy
-22.0069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
5.2550
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_434_spg12

Decomposition

Er2Tm ErTm2 ErTmZn2

Computed at

2025-04-15 23:24:56

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: agm015473347).

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 agm015473347
data_agm015473347
_cell_length_a     8.25185
_cell_length_b     8.25185
_cell_length_c     5.14317
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.02424
_cell_volume       147.87251
_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 0.27902 0.72098 0.25000 1.00000
  Er2 Er 0.72098 0.27902 0.75000 1.00000
  Tm1 Tm 0.41969 0.58031 0.75000 1.00000
  Tm2 Tm 0.58031 0.41969 0.25000 1.00000
  Zn1 Zn 0.92855 0.07145 0.25000 1.00000
  Zn2 Zn 0.07145 0.92855 0.75000 1.00000
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