Navigation

HEAS Data Platform · Materials Science Database

Mg4Sc5Tc

Alexandria ALEX

Alex-ID: agm006120171 · Space group: P4/mmm (#123)

Basic Information

Formula
Mg4Sc5Tc
Alex-ID
agm006120171
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
220.24
ų
Cell a
3.3813
Å
Cell b
3.3813
Å
Cell c
19.2624
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Sc5Tc
Mg
4.00 · 40.0%
Sc
5.00 · 50.0%
Tc
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.1060
eV/atom
Corrected total energy
-49.4619
eV
Raw total energy
-49.4619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
9.5017
Total magnetisation
0.1341
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Mg2Sc3Tc Mg5Sc6Tc

Computed at

2023-10-11 09:53:35

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: agm006120171).

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 agm006120171
data_agm006120171
_cell_length_a     3.38134
_cell_length_b     3.38134
_cell_length_c     19.26244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.23675
_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
  Mg1 Mg 0.00000 0.00000 0.18640 1.00000
  Mg2 Mg 0.00000 0.00000 0.39647 1.00000
  Mg3 Mg 0.00000 0.00000 0.60353 1.00000
  Mg4 Mg 0.00000 0.00000 0.81360 1.00000
  Sc1 Sc 0.50000 0.50000 0.07643 1.00000
  Sc2 Sc 0.50000 0.50000 0.29193 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Sc4 Sc 0.50000 0.50000 0.70807 1.00000
  Sc5 Sc 0.50000 0.50000 0.92357 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
Get direct link