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MgTl4(NiO3)4

Alexandria ALEX

Alex-ID: agm005269889 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MgTl4(NiO3)4
Alex-ID
agm005269889
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
258.95
ų
Cell a
5.4967
Å
Cell b
5.6050
Å
Cell c
8.5478
Å
α angle
83.43
°
β angle
84.55
°
γ angle
83.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTl4(NiO3)4
Mg
1.00 · 4.8%
Tl
4.00 · 19.0%
Ni
4.00 · 19.0%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.1673
eV/atom
Formation energy
-1.0118
eV/atom
Corrected total energy
-114.9407
eV
Raw total energy
-97.8572
eV

Electronic Structure

Indirect band gap
0.3057
eV
Direct band gap
0.3208
eV
DOS at Fermi level
0.5196
Total magnetisation
5.9937
μB

Additional Information

Prototype ID

AB4C4D12_77_spg1

Decomposition

MgNi2O3 NiO8 MgNi5O6 Tl2O3

Computed at

2023-05-08 21:02:42.125511

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: agm005269889).

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 agm005269889
data_agm005269889
_cell_length_a     5.49668
_cell_length_b     5.60497
_cell_length_c     8.54783
_cell_angle_alpha  83.43415
_cell_angle_beta   84.55471
_cell_angle_gamma  83.31294
_cell_volume       258.95096
_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 0.07741 0.79305 0.60152 1.00000
  Tl1 Tl 0.48194 0.45962 0.22975 1.00000
  Tl2 Tl 0.03643 0.12150 0.84142 1.00000
  Tl3 Tl 0.54130 0.54223 0.75809 1.00000
  Tl4 Tl 0.01461 0.93252 0.24857 1.00000
  Ni1 Ni 0.51830 0.02156 0.03696 1.00000
  Ni2 Ni 0.51358 0.01618 0.49878 1.00000
  Ni3 Ni 0.94285 0.41428 0.46675 1.00000
  Ni4 Ni 0.00414 0.53964 0.01416 1.00000
  O1 O 0.22325 0.59933 0.42450 1.00000
  O2 O 0.29671 0.74597 0.07155 1.00000
  O3 O 0.76106 0.70911 0.54347 1.00000
  O4 O 0.13937 0.11419 0.44364 1.00000
  O5 O 0.18855 0.22851 0.07095 1.00000
  O6 O 0.61216 0.06857 0.26389 1.00000
  O7 O 0.80994 0.83074 0.94133 1.00000
  O8 O 0.34352 0.91826 0.70921 1.00000
  O9 O 0.12642 0.50192 0.78786 1.00000
  O10 O 0.69014 0.32813 0.96146 1.00000
  O11 O 0.86425 0.55588 0.23372 1.00000
  O12 O 0.71408 0.23737 0.59407 1.00000
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