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Ho3ErTm

Alexandria ALEX

Alex-ID: agm013961091 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ho3ErTm
Alex-ID
agm013961091
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
309.10
ų
Cell a
6.1993
Å
Cell b
6.6169
Å
Cell c
9.4789
Å
α angle
95.89
°
β angle
109.10
°
γ angle
117.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3ErTm
Ho
6.00 · 60.0%
Er
2.00 · 20.0%
Tm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
0.0016
eV/atom
Corrected total energy
-45.5234
eV
Raw total energy
-45.5234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
17.7034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3_spg155

Decomposition

ErTm5 Ho7Er2 HoTm2

Computed at

2024-12-05 08:03:44

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: agm013961091).

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 agm013961091
data_agm013961091
_cell_length_a     6.19925
_cell_length_b     6.61685
_cell_length_c     9.47895
_cell_angle_alpha  95.88507
_cell_angle_beta   109.10213
_cell_angle_gamma  117.90343
_cell_volume       309.10236
_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 0.88347 0.24996 0.34965 1.00000
  Ho2 Ho 0.71685 0.75051 0.85007 1.00000
  Ho3 Ho 0.51678 0.75047 0.44987 1.00000
  Ho4 Ho 0.48322 0.24953 0.55013 1.00000
  Ho5 Ho 0.11653 0.75004 0.65035 1.00000
  Ho6 Ho 0.28315 0.24949 0.14993 1.00000
  Er1 Er 0.31645 0.74964 0.04985 1.00000
  Er2 Er 0.68355 0.25036 0.95015 1.00000
  Tm1 Tm 0.91561 0.74945 0.24945 1.00000
  Tm2 Tm 0.08439 0.25055 0.75055 1.00000
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