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AcMg(ScTl)2

Alexandria ALEX

Alex-ID: agm100623593 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
AcMg(ScTl)2
Alex-ID
agm100623593
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
169.93
ų
Cell a
4.9917
Å
Cell b
4.9917
Å
Cell c
7.8746
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMg(ScTl)2
Ac
1.00 · 16.7%
Mg
1.00 · 16.7%
Sc
2.00 · 33.3%
Tl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.2266
eV/atom
Corrected total energy
-24.4583
eV
Raw total energy
-24.4583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6218
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

Sc2Tl AcMgTl

Computed at

2025-04-16 16:18:55

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: agm100623593).

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 agm100623593
data_agm100623593
_cell_length_a     4.99174
_cell_length_b     4.99174
_cell_length_c     7.87461
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       169.92723
_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
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.33333 0.66667 0.85164 1.00000
  Sc2 Sc 0.66667 0.33333 0.14836 1.00000
  Tl1 Tl 0.33333 0.66667 0.23704 1.00000
  Tl2 Tl 0.66667 0.33333 0.76296 1.00000
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