Ho5(Tm3Sc)2

Alexandria ALEX

Alex-ID: agm005657519 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Ho5(Tm3Sc)2

Alex-ID

agm005657519

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

783.79

Å³

Cell a

3.4950

Cell b

11.2601

Cell c

19.9163

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ho5(Tm3Sc)2

10.00 · 38.5%

12.00 · 46.2%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.1228

eV/atom

Formation energy

0.1169

eV/atom

Corrected total energy

-121.7303

Raw total energy

-121.7303

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

33.8622

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Ho7Tm2 HoTm2 Sc

Computed at

2023-06-20 20:06:57.395864

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: agm005657519).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005657519
data_agm005657519
_cell_length_a     3.49504
_cell_length_b     11.26006
_cell_length_c     19.91629
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       783.79400
_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 0.50000 0.30406 0.44694 1.00000
  Ho2 Ho 0.50000 0.69594 0.55306 1.00000
  Ho3 Ho 0.50000 0.80406 0.05306 1.00000
  Ho4 Ho 0.50000 0.19594 0.94694 1.00000
  Ho5 Ho 0.50000 0.57934 0.27071 1.00000
  Ho6 Ho 0.50000 0.42066 0.72929 1.00000
  Ho7 Ho 0.50000 0.07934 0.22929 1.00000
  Ho8 Ho 0.50000 0.92066 0.77071 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.08471 0.36945 1.00000
  Tm2 Tm 0.00000 0.91529 0.63055 1.00000
  Tm3 Tm 0.00000 0.58471 0.13055 1.00000
  Tm4 Tm 0.00000 0.41529 0.86945 1.00000
  Tm5 Tm 0.50000 0.32902 0.14368 1.00000
  Tm6 Tm 0.50000 0.67098 0.85632 1.00000
  Tm7 Tm 0.50000 0.82902 0.35632 1.00000
  Tm8 Tm 0.50000 0.17098 0.64368 1.00000
  Tm9 Tm 0.00000 0.56245 0.41779 1.00000
  Tm10 Tm 0.00000 0.43755 0.58221 1.00000
  Tm11 Tm 0.00000 0.06245 0.08221 1.00000
  Tm12 Tm 0.00000 0.93755 0.91779 1.00000
  Sc1 Sc 0.00000 0.32753 0.29268 1.00000
  Sc2 Sc 0.00000 0.67247 0.70732 1.00000
  Sc3 Sc 0.00000 0.82753 0.20732 1.00000
  Sc4 Sc 0.00000 0.17247 0.79268 1.00000

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