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Ho3ErTh2

Alexandria ALEX

Alex-ID: agm003409358 · Space group: P2_1/m (#11)

Basic Information

Formula
Ho3ErTh2
Alex-ID
agm003409358
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
376.50
ų
Cell a
3.5576
Å
Cell b
9.9848
Å
Cell c
10.5994
Å
α angle
90.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3ErTh2
Ho
6.00 · 50.0%
Er
2.00 · 16.7%
Th
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
0.0283
eV/atom
Corrected total energy
-65.9471
eV
Raw total energy
-65.9471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
15.0482
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3_1055_spg11

Decomposition

Ho2Th Er2Th

Computed at

2023-03-28 20:17:39.984588

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: agm003409358).

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 agm003409358
data_agm003409358
_cell_length_a     3.55755
_cell_length_b     9.98481
_cell_length_c     10.59936
_cell_angle_alpha  90.04081
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.50497
_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 0.75000 0.13076 0.58235 1.00000
  Ho2 Ho 0.25000 0.86924 0.41765 1.00000
  Ho3 Ho 0.75000 0.62383 0.25079 1.00000
  Ho4 Ho 0.25000 0.37617 0.74921 1.00000
  Ho5 Ho 0.25000 0.36853 0.08214 1.00000
  Ho6 Ho 0.75000 0.63147 0.91786 1.00000
  Er1 Er 0.25000 0.87588 0.75073 1.00000
  Er2 Er 0.75000 0.12412 0.24927 1.00000
  Th1 Th 0.25000 0.37716 0.41710 1.00000
  Th2 Th 0.75000 0.62284 0.58290 1.00000
  Th3 Th 0.75000 0.12203 0.91694 1.00000
  Th4 Th 0.25000 0.87797 0.08306 1.00000
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