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AcPrTeIr

Alexandria ALEX

Alex-ID: agm005200101 · Space group: R3m (#160)

Basic Information

Formula
AcPrTeIr
Alex-ID
agm005200101
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
128.09
ų
Cell a
4.3631
Å
Cell b
4.3607
Å
Cell c
8.1723
Å
α angle
90.00
°
β angle
105.54
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPrTeIr
Ac
1.00 · 25.0%
Pr
1.00 · 25.0%
Te
1.00 · 25.0%
Ir
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-1.0205
eV/atom
Corrected total energy
-24.9770
eV
Raw total energy
-24.9770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_113_spg8

Decomposition

Pr6Te5Ir Pr5Ir3 PrIr2 Ac3Te2Ir

Computed at

2022-07-10 19:11:21.868368

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: agm005200101).

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 agm005200101
data_agm005200101
_cell_length_a     4.36305
_cell_length_b     4.36067
_cell_length_c     8.17233
_cell_angle_alpha  90.00063
_cell_angle_beta   105.53716
_cell_angle_gamma  119.97538
_cell_volume       128.08612
_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 0.10629 0.95108 0.07236 1.00000
  Pr1 Pr 0.49684 0.14636 0.65809 1.00000
  Te1 Te 0.97848 0.38734 0.38147 1.00000
  Ir1 Ir 0.29628 0.54603 0.85774 1.00000
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