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Ac4Pr3Te8

Alexandria ALEX

Alex-ID: agm005702605 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Pr3Te8
Alex-ID
agm005702605
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
562.32
ų
Cell a
9.3125
Å
Cell b
9.2645
Å
Cell c
9.2645
Å
α angle
90.03
°
β angle
120.16
°
γ angle
120.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Pr3Te8
Ac
4.00 · 26.7%
Pr
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-1.4891
eV/atom
Corrected total energy
-78.2552
eV
Raw total energy
-78.2551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_84_spg12

Decomposition

Ac2Te3 Ac3PrTe4 PrTe

Computed at

2023-06-29 19:13:49.999988

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: agm005702605).

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 agm005702605
data_agm005702605
_cell_length_a     9.31246
_cell_length_b     9.26449
_cell_length_c     9.26449
_cell_angle_alpha  90.02609
_cell_angle_beta   120.15970
_cell_angle_gamma  120.15971
_cell_volume       562.31701
_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 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.00000 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Ac4 Ac 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.51488 0.26126 0.26126 1.00000
  Te2 Te 0.00000 0.74246 0.25754 1.00000
  Te3 Te 0.00823 0.26177 0.26177 1.00000
  Te4 Te 0.50000 0.74615 0.25385 1.00000
  Te5 Te 0.50000 0.25385 0.74615 1.00000
  Te6 Te 0.99177 0.73823 0.73823 1.00000
  Te7 Te 1.00000 0.25754 0.74246 1.00000
  Te8 Te 0.48512 0.73874 0.73874 1.00000
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