MgTe4H4(O3F4)2

Alexandria ALEX

Alex-ID: agm005231933 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgTe4H4(O3F4)2

Alex-ID

agm005231933

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

343.60

Å³

Cell a

5.2443

Cell b

6.1561

Cell c

11.2970

α angle

86.41

β angle

82.72

γ angle

71.81

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgTe4H4(O3F4)2

1.00 · 4.3%

4.00 · 17.4%

6.00 · 26.1%

8.00 · 34.8%

Energy & Stability

Energy above hull

0.1007

eV/atom

Formation energy

-1.9774

eV/atom

Corrected total energy

-113.7134

Raw total energy

-109.4996

Electronic Structure

Indirect band gap

2.2674

Direct band gap

2.2674

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C4D6E8_16_spg1

Decomposition

Te2H2O3F4 H2O Te2O3F2 MgF2 Te

Computed at

2024-10-05 02:51:19

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: agm005231933).

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 agm005231933
data_agm005231933
_cell_length_a     5.24434
_cell_length_b     6.15615
_cell_length_c     11.29704
_cell_angle_alpha  86.40943
_cell_angle_beta   82.71587
_cell_angle_gamma  71.80938
_cell_volume       343.59716
_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 0.96210 0.34040 0.67234 1.00000
  Te1 Te 0.66612 0.25553 0.90976 1.00000
  Te2 Te 0.86667 0.80755 0.11755 1.00000
  Te3 Te 0.42964 0.74492 0.58146 1.00000
  Te4 Te 0.80008 0.27514 0.37684 1.00000
  H1 H 0.29495 0.00415 0.76199 1.00000
  H2 H 0.20421 0.79613 0.25461 1.00000
  H3 H 0.62927 0.76915 0.77205 1.00000
  H4 H 0.20607 0.28559 0.24046 1.00000
  O1 O 0.77123 0.43476 0.52303 1.00000
  O2 O 0.93867 0.00032 0.98280 1.00000
  O3 O 0.64519 0.64078 0.71512 1.00000
  O4 O 0.03903 0.40490 0.27211 1.00000
  O5 O 0.20268 0.00933 0.68862 1.00000
  O6 O 0.03347 0.91288 0.23888 1.00000
  F1 F 0.52366 0.57589 0.33156 1.00000
  F2 F 0.23856 0.48885 0.66782 1.00000
  F3 F 0.55599 0.08985 0.18339 1.00000
  F4 F 0.53418 0.97599 0.84559 1.00000
  F5 F 0.14484 0.07967 0.44212 1.00000
  F6 F 0.67976 0.92226 0.52618 1.00000
  F7 F 0.24137 0.62832 0.06894 1.00000
  F8 F 0.83827 0.47429 0.96964 1.00000

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