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Er2Tm3

Alexandria ALEX

Alex-ID: agm015014196 · Space group: Immm (#71)

Basic Information

Formula
Er2Tm3
Alex-ID
agm015014196
Elements
2
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
149.91
ų
Cell a
9.2250
Å
Cell b
9.2250
Å
Cell c
9.2250
Å
α angle
158.20
°
β angle
149.01
°
γ angle
38.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Tm3
Er
2.00 · 40.0%
Tm
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
0.0261
eV/atom
Corrected total energy
-22.4097
eV
Raw total energy
-22.4097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2022
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3_740_spg12

Decomposition

Er2Tm ErTm2

Computed at

2025-04-15 17:29:37

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: agm015014196).

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 agm015014196
data_agm015014196
_cell_length_a     9.22503
_cell_length_b     9.22503
_cell_length_c     9.22503
_cell_angle_alpha  158.19950
_cell_angle_beta   149.00830
_cell_angle_gamma  38.21226
_cell_volume       149.91037
_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 0.10004 0.60004 0.50000 1.00000
  Er2 Er 0.89996 0.39996 0.50000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.70020 0.20020 0.50000 1.00000
  Tm3 Tm 0.29980 0.79980 0.50000 1.00000
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