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MgScTlO4

Alexandria ALEX

Alex-ID: agm077934147 · Space group: Imma (#74)

Basic Information

Formula
MgScTlO4
Alex-ID
agm077934147
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
183.20
ų
Cell a
6.3717
Å
Cell b
6.3717
Å
Cell c
6.3717
Å
α angle
120.34
°
β angle
119.44
°
γ angle
90.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgScTlO4
Mg
2.00 · 14.3%
Sc
2.00 · 14.3%
Tl
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-2.6770
eV/atom
Corrected total energy
-97.7288
eV
Raw total energy
-92.1105
eV

Electronic Structure

Indirect band gap
0.9993
eV
Direct band gap
0.9993
eV
DOS at Fermi level
-0.0248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

MgO Tl2O3 Sc2O3

Computed at

2025-03-22 08:29:30

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: agm077934147).

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 agm077934147
data_agm077934147
_cell_length_a     6.37168
_cell_length_b     6.37168
_cell_length_c     6.37168
_cell_angle_alpha  120.34326
_cell_angle_beta   119.44185
_cell_angle_gamma  90.18797
_cell_volume       183.19618
_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 0.50000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.38180 0.63180 0.75000 1.00000
  Tl2 Tl 0.61820 0.36820 0.25000 1.00000
  O1 O 0.76557 0.23448 0.53108 1.00000
  O2 O 0.23443 0.76552 0.46892 1.00000
  O3 O 0.20340 0.23448 0.96892 1.00000
  O4 O 0.79660 0.76552 0.03108 1.00000
  O5 O 0.76226 0.23284 0.97058 1.00000
  O6 O 0.23774 0.76716 0.02942 1.00000
  O7 O 0.76226 0.79169 0.52942 1.00000
  O8 O 0.23774 0.20831 0.47058 1.00000
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