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Ho3(ScTl)4

Alexandria ALEX

Alex-ID: agm003379097 · Space group: Immm (#71)

Basic Information

Formula
Ho3(ScTl)4
Alex-ID
agm003379097
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
295.78
ų
Cell a
4.5464
Å
Cell b
8.1658
Å
Cell c
9.2366
Å
α angle
116.23
°
β angle
104.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3(ScTl)4
Ho
3.00 · 27.3%
Sc
4.00 · 36.4%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1185
eV/atom
Formation energy
-0.1839
eV/atom
Corrected total energy
-50.5502
eV
Raw total energy
-50.5502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
9.4023
Total magnetisation
1.8519
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Ho3Sc2Tl3 Sc2Tl

Computed at

2022-02-09 06:41:36.138698

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: agm003379097).

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 agm003379097
data_agm003379097
_cell_length_a     4.54637
_cell_length_b     8.16575
_cell_length_c     9.23662
_cell_angle_alpha  116.23356
_cell_angle_beta   104.24717
_cell_angle_gamma  90.00000
_cell_volume       295.78218
_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 0.11850 0.11850 0.23700 1.00000
  Ho2 Ho 0.88150 0.88150 0.76300 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.32704 0.12794 0.65407 1.00000
  Sc2 Sc 0.67296 0.47386 0.34593 1.00000
  Sc3 Sc 0.67296 0.87206 0.34593 1.00000
  Sc4 Sc 0.32704 0.52614 0.65407 1.00000
  Tl1 Tl 0.22222 0.72222 0.44445 1.00000
  Tl2 Tl 0.77778 0.27778 0.55555 1.00000
  Tl3 Tl 0.50000 0.80341 1.00000 1.00000
  Tl4 Tl 0.50000 0.19659 0.00000 1.00000
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