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MgNb2Te4Cl10O

Alexandria ALEX

Alex-ID: agm005275643 · Space group: P1 (#1)

Basic Information

Formula
MgNb2Te4Cl10O
Alex-ID
agm005275643
Elements
5
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
602.67
ų
Cell a
6.6613
Å
Cell b
9.2207
Å
Cell c
10.4666
Å
α angle
100.98
°
β angle
90.72
°
γ angle
106.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNb2Te4Cl10O
Mg
1.00 · 5.6%
Nb
2.00 · 11.1%
Te
4.00 · 22.2%
Cl
10.00 · 55.6%
O
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-1.4530
eV/atom
Corrected total energy
-77.9514
eV
Raw total energy
-77.2491
eV

Electronic Structure

Indirect band gap
0.1245
eV
Direct band gap
0.1582
eV
DOS at Fermi level
6.0321
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

ABC2D4E10_33_spg1

Decomposition

NbCl3O NbCl5 MgCl2 Te

Computed at

2023-05-08 00:04:14.629368

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: agm005275643).

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 agm005275643
data_agm005275643
_cell_length_a     6.66128
_cell_length_b     9.22068
_cell_length_c     10.46662
_cell_angle_alpha  100.98376
_cell_angle_beta   90.72412
_cell_angle_gamma  106.77653
_cell_volume       602.67183
_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 0.01237 0.66481 0.33102 1.00000
  Nb1 Nb 0.47438 0.61711 0.38778 1.00000
  Nb2 Nb 0.53825 0.37621 0.64609 1.00000
  Te1 Te 0.87751 0.95593 0.80275 1.00000
  Te2 Te 0.96644 0.20295 0.01064 1.00000
  Te3 Te 0.07857 0.80499 0.93946 1.00000
  Te4 Te 0.18956 0.06125 0.14226 1.00000
  Cl1 Cl 0.58521 0.22467 0.79728 1.00000
  Cl2 Cl 0.66986 0.51080 0.21100 1.00000
  Cl3 Cl 0.18662 0.23460 0.59203 1.00000
  Cl4 Cl 0.90078 0.54444 0.69026 1.00000
  Cl5 Cl 0.44611 0.55747 0.80735 1.00000
  Cl6 Cl 0.65182 0.22240 0.47334 1.00000
  Cl7 Cl 0.12290 0.42330 0.31333 1.00000
  Cl8 Cl 0.28180 0.77761 0.51843 1.00000
  Cl9 Cl 0.80374 0.83540 0.42552 1.00000
  Cl10 Cl 0.30837 0.74316 0.20029 1.00000
  O1 O 0.51689 0.51434 0.51118 1.00000
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