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Er2(TmTh)3

Alexandria ALEX

Alex-ID: agm003329366 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Er2(TmTh)3
Alex-ID
agm003329366
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
249.15
ų
Cell a
4.9830
Å
Cell b
4.9795
Å
Cell c
10.6410
Å
α angle
103.53
°
β angle
103.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2(TmTh)3
Er
2.00 · 25.0%
Tm
3.00 · 37.5%
Th
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
0.0336
eV/atom
Corrected total energy
-44.5388
eV
Raw total energy
-44.5388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

ErTm5 ErTmTh2 Er2Th

Computed at

2022-01-22 17:33:39.288099

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: agm003329366).

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 agm003329366
data_agm003329366
_cell_length_a     4.98298
_cell_length_b     4.97946
_cell_length_c     10.64101
_cell_angle_alpha  103.53122
_cell_angle_beta   103.54095
_cell_angle_gamma  90.00000
_cell_volume       249.14697
_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 0.74990 0.24990 0.49979 1.00000
  Er2 Er 0.25010 0.75010 0.50021 1.00000
  Tm1 Tm 0.12502 0.12502 0.25005 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Tm3 Tm 0.87498 0.87498 0.74995 1.00000
  Th1 Th 0.62408 0.62408 0.24816 1.00000
  Th2 Th 0.37592 0.37592 0.75184 1.00000
  Th3 Th 0.50000 0.00000 0.00000 1.00000
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