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Ho8Er3Tm

Alexandria ALEX

Alex-ID: agm005961386 · Space group: C2/m (#12)

Basic Information

Formula
Ho8Er3Tm
Alex-ID
agm005961386
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.96
ų
Cell a
7.0228
Å
Cell b
7.0075
Å
Cell c
12.6401
Å
α angle
133.89
°
β angle
123.70
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8Er3Tm
Ho
8.00 · 66.7%
Er
3.00 · 25.0%
Tm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
0.0222
eV/atom
Corrected total energy
-54.5218
eV
Raw total energy
-54.5218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
15.9540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_45_spg12

Decomposition

Er2Tm ErTm2 Ho7Er2

Computed at

2023-09-08 03:14:39.758427

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: agm005961386).

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 agm005961386
data_agm005961386
_cell_length_a     7.02281
_cell_length_b     7.00752
_cell_length_c     12.64010
_cell_angle_alpha  133.88513
_cell_angle_beta   123.70101
_cell_angle_gamma  59.96793
_cell_volume       365.95867
_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 0.16750 0.50036 0.66738 1.00000
  Ho2 Ho 0.83250 0.49964 0.33262 1.00000
  Ho3 Ho 0.16744 0.00011 0.66718 1.00000
  Ho4 Ho 0.66757 0.00033 0.66743 1.00000
  Ho5 Ho 0.66754 0.50038 0.66739 1.00000
  Ho6 Ho 0.33246 0.49962 0.33261 1.00000
  Ho7 Ho 0.33243 0.99966 0.33257 1.00000
  Ho8 Ho 0.83256 0.99989 0.33282 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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