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Ac4MgTe7

Alexandria ALEX

Alex-ID: agm006074097 · Space group: Cm (#8)

Basic Information

Formula
Ac4MgTe7
Alex-ID
agm006074097
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
454.40
ų
Cell a
4.5969
Å
Cell b
7.9308
Å
Cell c
13.4978
Å
α angle
104.58
°
β angle
90.00
°
γ angle
106.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4MgTe7
Ac
4.00 · 33.3%
Mg
1.00 · 8.3%
Te
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-1.4266
eV/atom
Corrected total energy
-57.1397
eV
Raw total energy
-57.1397
eV

Electronic Structure

Indirect band gap
0.6585
eV
Direct band gap
1.0080
eV
DOS at Fermi level
-0.0318
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_346_spg8

Decomposition

Ac2Te3 MgTe

Computed at

2023-08-14 06:48:35.685655

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: agm006074097).

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 agm006074097
data_agm006074097
_cell_length_a     4.59689
_cell_length_b     7.93081
_cell_length_c     13.49781
_cell_angle_alpha  104.57649
_cell_angle_beta   90.00000
_cell_angle_gamma  106.84673
_cell_volume       454.39719
_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
  Ac1 Ac 0.70188 0.40376 0.80131 1.00000
  Ac2 Ac 0.31456 0.62912 0.21454 1.00000
  Ac3 Ac 0.00582 0.01163 0.98799 1.00000
  Ac4 Ac 0.10668 0.21336 0.44478 1.00000
  Mg1 Mg 0.87662 0.75324 0.56908 1.00000
  Te1 Te 0.73683 0.47366 0.36722 1.00000
  Te2 Te 0.27955 0.55910 0.65354 1.00000
  Te3 Te 0.34173 0.68345 0.95756 1.00000
  Te4 Te 0.66763 0.33526 0.05393 1.00000
  Te5 Te 0.03574 0.07148 0.75615 1.00000
  Te6 Te 0.96931 0.93862 0.21499 1.00000
  Te7 Te 0.46366 0.92732 0.47892 1.00000
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