Navigation

HEAS Data Platform · Materials Science Database

Ac7PrTe8

Alexandria ALEX

Alex-ID: agm044330503 · Space group: Fm-3m (#225)

Basic Information

Formula
Ac7PrTe8
Alex-ID
agm044330503
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
590.67
ų
Cell a
9.4179
Å
Cell b
9.4179
Å
Cell c
9.4179
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7PrTe8
Ac
7.00 · 43.8%
Pr
1.00 · 6.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-1.4802
eV/atom
Corrected total energy
-82.3596
eV
Raw total energy
-82.3596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

Ac3PrTe4 AcTe

Computed at

2025-03-02 04:47:39

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: agm044330503).

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 agm044330503
data_agm044330503
_cell_length_a     9.41791
_cell_length_b     9.41791
_cell_length_c     9.41791
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       590.67430
_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 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
  Ac3 Ac 0.00000 0.00000 0.50000 1.00000
  Ac4 Ac 0.00000 0.50000 0.00000 1.00000
  Ac5 Ac 0.50000 0.50000 0.00000 1.00000
  Ac6 Ac 0.50000 0.00000 0.50000 1.00000
  Ac7 Ac 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.74606 0.25394 0.74606 1.00000
  Te2 Te 0.74606 0.74606 0.25394 1.00000
  Te3 Te 0.25000 0.25000 0.25000 1.00000
  Te4 Te 0.74606 0.25394 0.25394 1.00000
  Te5 Te 0.25394 0.74606 0.74606 1.00000
  Te6 Te 0.75000 0.75000 0.75000 1.00000
  Te7 Te 0.25394 0.25394 0.74606 1.00000
  Te8 Te 0.25394 0.74606 0.25394 1.00000
Get direct link