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Ho2(ErTh)3

Alexandria ALEX

Alex-ID: agm005573641 · Space group: Immm (#71)

Basic Information

Formula
Ho2(ErTh)3
Alex-ID
agm005573641
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
253.35
ų
Cell a
5.9464
Å
Cell b
5.8793
Å
Cell c
8.3662
Å
α angle
110.57
°
β angle
110.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2(ErTh)3
Ho
2.00 · 25.0%
Er
3.00 · 37.5%
Th
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1557
eV/atom
Formation energy
0.1390
eV/atom
Corrected total energy
-44.0009
eV
Raw total energy
-44.0009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8081
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C3_118_spg71

Decomposition

Ho2Th HoErTh2 Er2Th

Computed at

2023-06-05 18:58:55.075771

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: agm005573641).

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 agm005573641
data_agm005573641
_cell_length_a     5.94636
_cell_length_b     5.87929
_cell_length_c     8.36616
_cell_angle_alpha  110.56684
_cell_angle_beta   110.81680
_cell_angle_gamma  90.00003
_cell_volume       253.34789
_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
  Ho1 Ho 0.74571 0.74494 0.49142 1.00000
  Ho2 Ho 0.25429 0.25506 0.50858 1.00000
  Er1 Er 0.87258 0.37215 0.74515 1.00000
  Er2 Er 0.12742 0.62785 0.25485 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.38470 0.88458 0.76939 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.61530 0.11542 0.23061 1.00000
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