Navigation

HEAS Data Platform · Materials Science Database

Sr3Ac(PrTe3)2

Alexandria ALEX

Alex-ID: agm004615100 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Ac(PrTe3)2
Alex-ID
agm004615100
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
429.80
ų
Cell a
8.0057
Å
Cell b
8.0057
Å
Cell c
8.1877
Å
α angle
99.41
°
β angle
99.41
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ac(PrTe3)2
Sr
3.00 · 25.0%
Ac
1.00 · 8.3%
Pr
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-1.5700
eV/atom
Corrected total energy
-56.4355
eV
Raw total energy
-56.4355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ac3PrTe4 SrTe PrTe

Computed at

2022-06-29 20:58:15.548228

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: agm004615100).

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 agm004615100
data_agm004615100
_cell_length_a     8.00569
_cell_length_b     8.00569
_cell_length_c     8.18771
_cell_angle_alpha  99.40560
_cell_angle_beta   99.40560
_cell_angle_gamma  119.94060
_cell_volume       429.79847
_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
  Sr1 Sr 0.16459 0.83541 0.50000 1.00000
  Sr2 Sr 0.83541 0.16459 0.50000 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.33349 0.66651 0.00000 1.00000
  Pr2 Pr 0.66651 0.33349 0.00000 1.00000
  Te1 Te 0.91774 0.57785 0.75288 1.00000
  Te2 Te 0.74223 0.74223 0.24574 1.00000
  Te3 Te 0.08226 0.42215 0.24712 1.00000
  Te4 Te 0.57785 0.91774 0.75288 1.00000
  Te5 Te 0.25777 0.25777 0.75426 1.00000
  Te6 Te 0.42215 0.08226 0.24712 1.00000
Get direct link