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Ho3ScIn2

Alexandria ALEX

Alex-ID: agm021237757 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Ho3ScIn2
Alex-ID
agm021237757
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
323.05
ų
Cell a
5.0982
Å
Cell b
6.5534
Å
Cell c
9.6692
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3ScIn2
Ho
6.00 · 50.0%
Sc
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.3315
eV/atom
Corrected total energy
-55.1911
eV
Raw total energy
-55.1911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
11.8608
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

HoScIn Ho2In

Computed at

2025-01-25 03:28:09

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: agm021237757).

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 agm021237757
data_agm021237757
_cell_length_a     5.09820
_cell_length_b     6.55335
_cell_length_c     9.66919
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.05019
_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 0.46367 0.53286 1.00000
  Ho2 Ho 0.50000 0.96367 0.46714 1.00000
  Ho3 Ho 0.00000 0.68767 0.31335 1.00000
  Ho4 Ho 0.00000 0.18767 0.68665 1.00000
  Ho5 Ho 0.50000 0.31207 0.17581 1.00000
  Ho6 Ho 0.50000 0.81207 0.82419 1.00000
  Sc1 Sc 0.00000 0.53389 0.96481 1.00000
  Sc2 Sc 0.00000 0.03389 0.03519 1.00000
  In1 In 0.00000 0.70632 0.64450 1.00000
  In2 In 0.00000 0.20632 0.35550 1.00000
  In3 In 0.50000 0.29666 0.85943 1.00000
  In4 In 0.50000 0.79666 0.14057 1.00000
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