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Ho3Tm2

Alexandria ALEX

Alex-ID: agm010140985 · Space group: C2/c (#15)

Basic Information

Formula
Ho3Tm2
Alex-ID
agm010140985
Elements
2
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
307.90
ų
Cell a
6.6107
Å
Cell b
6.6107
Å
Cell c
9.0627
Å
α angle
72.42
°
β angle
72.42
°
γ angle
55.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Tm2
Ho
6.00 · 60.0%
Tm
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.0011
eV/atom
Corrected total energy
-45.3678
eV
Raw total energy
-45.3678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
16.4009
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B3_580_spg43

Decomposition

HoTm2 Ho7Tm2

Computed at

2024-05-09 22:21:34.316120

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: agm010140985).

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 agm010140985
data_agm010140985
_cell_length_a     6.61066
_cell_length_b     6.61066
_cell_length_c     9.06267
_cell_angle_alpha  72.41567
_cell_angle_beta   72.41567
_cell_angle_gamma  55.82126
_cell_volume       307.90264
_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 0.63387 0.96727 0.14971 1.00000
  Ho2 Ho 0.03273 0.36613 0.35029 1.00000
  Ho3 Ho 0.16713 0.83287 0.25000 1.00000
  Ho4 Ho 0.83287 0.16713 0.75000 1.00000
  Ho5 Ho 0.96727 0.63387 0.64971 1.00000
  Ho6 Ho 0.36613 0.03273 0.85029 1.00000
  Tm1 Tm 0.23377 0.56566 0.95020 1.00000
  Tm2 Tm 0.43434 0.76623 0.54980 1.00000
  Tm3 Tm 0.56566 0.23377 0.45020 1.00000
  Tm4 Tm 0.76623 0.43434 0.04980 1.00000
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