Navigation

HEAS Data Platform · Materials Science Database

Tm2Zr3Sc4

Alexandria ALEX

Alex-ID: agm005653269 · Space group: P-6m2 (#187)

Basic Information

Formula
Tm2Zr3Sc4
Alex-ID
agm005653269
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
229.14
ų
Cell a
3.3203
Å
Cell b
3.3203
Å
Cell c
23.9993
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Zr3Sc4
Tm
2.00 · 22.2%
Zr
3.00 · 33.3%
Sc
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
0.0593
eV/atom
Corrected total energy
-59.3795
eV
Raw total energy
-59.3795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
17.4514
Total magnetisation
1.4560
μB

Additional Information

Prototype ID

A2B3C4_294_spg156

Decomposition

ZrSc2 Zr3Sc Tm

Computed at

2023-06-30 21:53:22.264045

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: agm005653269).

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 agm005653269
data_agm005653269
_cell_length_a     3.32034
_cell_length_b     3.32034
_cell_length_c     23.99934
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       229.13701
_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
  Tm1 Tm 0.00000 0.00000 0.88929 1.00000
  Tm2 Tm 1.00000 1.00000 0.11071 1.00000
  Zr1 Zr 1.00000 1.00000 0.33293 1.00000
  Zr2 Zr 0.00000 0.00000 0.66707 1.00000
  Zr3 Zr 0.66667 0.33333 0.00000 1.00000
  Sc1 Sc 0.66667 0.33333 0.43661 1.00000
  Sc2 Sc 0.66667 0.33333 0.77226 1.00000
  Sc3 Sc 0.66667 0.33333 0.22774 1.00000
  Sc4 Sc 0.66667 0.33333 0.56339 1.00000
Get direct link