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HEAS Data Platform · Materials Science Database

ErTmU

Alexandria ALEX

Alex-ID: agm013229874 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ErTmU
Alex-ID
agm013229874
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
170.88
ų
Cell a
3.8204
Å
Cell b
5.4409
Å
Cell c
8.6567
Å
α angle
71.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTmU
Er
2.00 · 33.3%
Tm
2.00 · 33.3%
U
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1913
eV/atom
Formation energy
0.1849
eV/atom
Corrected total energy
-39.5358
eV
Raw total energy
-39.5358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
11.8484
Total magnetisation
2.9432
μB

Additional Information

Prototype ID

ABC_6636_spg10

Decomposition

Er2Tm ErTm2 U

Computed at

2024-06-24 11:58:08.953550

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: agm013229874).

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 agm013229874
data_agm013229874
_cell_length_a     3.82040
_cell_length_b     5.44086
_cell_length_c     8.65670
_cell_angle_alpha  71.73723
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.87672
_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 0.75000 0.27062 0.45883 1.00000
  Er2 Er 0.25000 0.72938 0.54117 1.00000
  Tm1 Tm 0.75000 0.91124 0.17809 1.00000
  Tm2 Tm 0.25000 0.08876 0.82191 1.00000
  U1 U 0.75000 0.54860 0.90207 1.00000
  U2 U 0.25000 0.45140 0.09793 1.00000
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