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ErTm

Alexandria ALEX

Alex-ID: agm017967358 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
ErTm
Alex-ID
agm017967358
Elements
2
Sites
8
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
243.33
ų
Cell a
5.5203
Å
Cell b
7.1410
Å
Cell c
6.1728
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm
Er
4.00 · 50.0%
Tm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.0036
eV/atom
Corrected total energy
-36.1663
eV
Raw total energy
-36.1663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0988
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_543_spg57

Decomposition

Er2Tm ErTm2

Computed at

2025-02-04 12:21:33

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: agm017967358).

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 agm017967358
data_agm017967358
_cell_length_a     5.52025
_cell_length_b     7.14097
_cell_length_c     6.17280
_cell_angle_alpha  90.00000
_cell_angle_beta   90.01280
_cell_angle_gamma  90.00000
_cell_volume       243.33128
_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 0.25001 0.12550 0.08314 1.00000
  Er2 Er 0.25001 0.87450 0.58314 1.00000
  Er3 Er 0.74999 0.87450 0.91686 1.00000
  Er4 Er 0.74999 0.12550 0.41686 1.00000
  Tm1 Tm 0.25001 0.62447 0.08327 1.00000
  Tm2 Tm 0.25001 0.37553 0.58327 1.00000
  Tm3 Tm 0.74999 0.37553 0.91673 1.00000
  Tm4 Tm 0.74999 0.62447 0.41673 1.00000
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