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HfMgTe3

Alexandria ALEX

Alex-ID: agm003725199 · Space group: P2_1/m (#11)

Basic Information

Formula
HfMgTe3
Alex-ID
agm003725199
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
338.05
ų
Cell a
4.2046
Å
Cell b
7.8477
Å
Cell c
12.4322
Å
α angle
124.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMgTe3
Hf
2.00 · 20.0%
Mg
2.00 · 20.0%
Te
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1005
eV/atom
Formation energy
-0.7491
eV/atom
Corrected total energy
-49.4372
eV
Raw total energy
-49.4372
eV

Electronic Structure

Indirect band gap
0.1413
eV
Direct band gap
0.1425
eV
DOS at Fermi level
0.5119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6213_spg11

Decomposition

MgTe HfTe2

Computed at

2022-04-16 05:31:08.132594

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: agm003725199).

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 agm003725199
data_agm003725199
_cell_length_a     4.20456
_cell_length_b     7.84772
_cell_length_c     12.43220
_cell_angle_alpha  124.50547
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.04712
_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
  Hf1 Hf 0.25000 0.08651 0.16016 1.00000
  Hf2 Hf 0.75000 0.91349 0.83984 1.00000
  Mg1 Mg 0.25000 0.22555 0.60345 1.00000
  Mg2 Mg 0.75000 0.77445 0.39655 1.00000
  Te1 Te 0.25000 0.22134 0.98964 1.00000
  Te2 Te 0.75000 0.77866 0.01036 1.00000
  Te3 Te 0.25000 0.92575 0.32742 1.00000
  Te4 Te 0.75000 0.07425 0.67258 1.00000
  Te5 Te 0.25000 0.63455 0.67553 1.00000
  Te6 Te 0.75000 0.36545 0.32447 1.00000
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