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HEAS Data Platform · Materials Science Database

MgTl4V5ClO15

Alexandria ALEX

Alex-ID: agm010766873 · Space group: P4 (#75)

Alexandria Database API

Basic Information

Formula
MgTl4V5ClO15
Alex-ID
agm010766873
Elements
5
Sites
26
Space group
P4 (#75)
Crystal system
tetragonal
Volume
479.87
ų
Cell a
9.0966
Å
Cell b
9.0966
Å
Cell c
5.7991
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTl4V5ClO15
Mg
1.00 · 3.8%
Tl
4.00 · 15.4%
V
5.00 · 19.2%
Cl
1.00 · 3.8%
O
15.00 · 57.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1613
eV/atom
Corrected total energy
-188.4745
eV
Raw total energy
-169.5302
eV

Electronic Structure

Indirect band gap
2.1264
eV
Direct band gap
2.1270
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D5E15_0_spg75

Decomposition

MgTl4V5ClO15

Computed at

2024-10-31 05:10:32.197928

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: agm010766873).

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 agm010766873
data_agm010766873
_cell_length_a     9.09662
_cell_length_b     9.09662
_cell_length_c     5.79913
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       479.86992
_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 0.50000 0.50000 0.49543 1.00000
  Tl1 Tl 0.34308 0.80691 0.91477 1.00000
  Tl2 Tl 0.65692 0.19309 0.91477 1.00000
  Tl3 Tl 0.19309 0.34308 0.91477 1.00000
  Tl4 Tl 0.80691 0.65692 0.91477 1.00000
  V1 V 0.36129 0.13114 0.44580 1.00000
  V2 V 0.86886 0.36129 0.44580 1.00000
  V3 V 0.13114 0.63871 0.44580 1.00000
  V4 V 0.00000 0.00000 0.47029 1.00000
  V5 V 0.63871 0.86886 0.44580 1.00000
  Cl1 Cl 0.50000 0.50000 0.06676 1.00000
  O1 O 0.63987 0.86247 0.15818 1.00000
  O2 O 0.50000 0.00000 0.54465 1.00000
  O3 O 0.86247 0.36013 0.15818 1.00000
  O4 O 0.36013 0.13753 0.15818 1.00000
  O5 O 0.59553 0.70032 0.56030 1.00000
  O6 O 0.29968 0.59553 0.56030 1.00000
  O7 O 0.92268 0.18670 0.55584 1.00000
  O8 O 0.40447 0.29968 0.56030 1.00000
  O9 O 0.07732 0.81330 0.55584 1.00000
  O10 O 0.81330 0.92268 0.55584 1.00000
  O11 O 0.13753 0.63987 0.15818 1.00000
  O12 O 0.00000 0.50000 0.54465 1.00000
  O13 O 0.18670 0.07732 0.55584 1.00000
  O14 O 0.70032 0.40447 0.56030 1.00000
  O15 O 0.00000 0.00000 0.19168 1.00000
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