Navigation

HEAS Data Platform · Materials Science Database

Hf4Sc2Tl

Alexandria ALEX

Alex-ID: agm005963722 · Space group: Cmmm (#65)

Basic Information

Formula
Hf4Sc2Tl
Alex-ID
agm005963722
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
163.83
ų
Cell a
3.1407
Å
Cell b
3.1169
Å
Cell c
16.8089
Å
α angle
90.00
°
β angle
95.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Sc2Tl
Hf
4.00 · 57.1%
Sc
2.00 · 28.6%
Tl
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1960
eV/atom
Formation energy
0.0780
eV/atom
Corrected total energy
-54.2968
eV
Raw total energy
-54.2968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
11.8221
Total magnetisation
0.0250
μB

Additional Information

Prototype ID

AB2C4_916_spg65

Decomposition

Sc2Tl Hf

Computed at

2023-10-19 19:54:59

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: agm005963722).

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 agm005963722
data_agm005963722
_cell_length_a     3.14073
_cell_length_b     3.11695
_cell_length_c     16.80886
_cell_angle_alpha  90.00018
_cell_angle_beta   95.35385
_cell_angle_gamma  89.99988
_cell_volume       163.83202
_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
  Hf1 Hf 0.92876 0.50000 0.85701 1.00000
  Hf2 Hf 0.63726 0.00000 0.27496 1.00000
  Hf3 Hf 0.07124 0.50000 0.14299 1.00000
  Hf4 Hf 0.36274 1.00000 0.72504 1.00000
  Sc1 Sc 0.79486 0.50000 0.58855 1.00000
  Sc2 Sc 0.20514 0.50000 0.41145 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
Get direct link