MgTl4V4(TeO5)4

Alexandria ALEX

Alex-ID: agm005229928 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgTl4V4(TeO5)4

Alex-ID

agm005229928

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

520.02

Å³

Cell a

7.2178

Cell b

7.7973

Cell c

9.2517

α angle

87.39

β angle

88.75

γ angle

89.84

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgTl4V4(TeO5)4

1.00 · 3.0%

4.00 · 12.1%

20.00 · 60.6%

Energy & Stability

Energy above hull

0.0752

eV/atom

Formation energy

-1.8448

eV/atom

Corrected total energy

-220.1441

Raw total energy

-199.3703

Electronic Structure

Indirect band gap

1.3615

Direct band gap

1.4154

DOS at Fermi level

-0.0013

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB4C4D4E20_2_spg1

Decomposition

VTeO4 Tl4V2O7 Mg2Te3O8 TeO2

Computed at

2024-10-13 10:15:38

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: agm005229928).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005229928
data_agm005229928
_cell_length_a     7.21777
_cell_length_b     7.79735
_cell_length_c     9.25169
_cell_angle_alpha  87.39437
_cell_angle_beta   88.74943
_cell_angle_gamma  89.84440
_cell_volume       520.01704
_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 0.08402 0.01775 0.09959 1.00000
  Tl1 Tl 0.93459 0.86534 0.82495 1.00000
  Tl2 Tl 0.47853 0.89983 0.61026 1.00000
  Tl3 Tl 0.50920 0.39320 0.42216 1.00000
  Tl4 Tl 0.01455 0.43477 0.11381 1.00000
  V1 V 0.30121 0.78091 0.24892 1.00000
  V2 V 0.19548 0.29914 0.77097 1.00000
  V3 V 0.80078 0.79440 0.25058 1.00000
  V4 V 0.70616 0.28273 0.75582 1.00000
  Te1 Te 0.98597 0.10616 0.47396 1.00000
  Te2 Te 0.00991 0.60022 0.53065 1.00000
  Te3 Te 0.52146 0.60158 0.98110 1.00000
  Te4 Te 0.50097 0.09982 0.03863 1.00000
  O1 O 0.95558 0.22968 0.82515 1.00000
  O2 O 0.13732 0.01397 0.61985 1.00000
  O3 O 0.05782 0.75935 0.16443 1.00000
  O4 O 0.86504 0.55131 0.36816 1.00000
  O5 O 0.25588 0.00172 0.27494 1.00000
  O6 O 0.57002 0.78555 0.30901 1.00000
  O7 O 0.89887 0.86797 0.43211 1.00000
  O8 O 0.20701 0.49891 0.83074 1.00000
  O9 O 0.42285 0.25705 0.70422 1.00000
  O10 O 0.61018 0.36086 0.95916 1.00000
  O11 O 0.25318 0.15838 0.95974 1.00000
  O12 O 0.37512 0.54765 0.15035 1.00000
  O13 O 0.74546 0.65908 0.08066 1.00000
  O14 O 0.39889 0.86000 0.04545 1.00000
  O15 O 0.75931 0.14182 0.58310 1.00000
  O16 O 0.72607 0.48766 0.68171 1.00000
  O17 O 0.63074 0.04804 0.86612 1.00000
  O18 O 0.81636 0.00278 0.16738 1.00000
  O19 O 0.24250 0.65402 0.42930 1.00000
  O20 O 0.10040 0.36133 0.56986 1.00000

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