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Ac3Pr2YTe6

Alexandria ALEX

Alex-ID: agm004601433 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Pr2YTe6
Alex-ID
agm004601433
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
414.43
ų
Cell a
4.5745
Å
Cell b
9.2796
Å
Cell c
10.3004
Å
α angle
103.22
°
β angle
102.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Pr2YTe6
Ac
3.00 · 25.0%
Pr
2.00 · 16.7%
Y
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-1.4403
eV/atom
Corrected total energy
-64.4894
eV
Raw total energy
-64.4894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
7.1842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ac3PrTe4 PrYTe2

Computed at

2022-06-30 23:31:53.834070

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: agm004601433).

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 agm004601433
data_agm004601433
_cell_length_a     4.57448
_cell_length_b     9.27956
_cell_length_c     10.30041
_cell_angle_alpha  103.22221
_cell_angle_beta   102.82967
_cell_angle_gamma  90.00000
_cell_volume       414.43180
_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 0.50000 0.00000 1.00000
  Ac2 Ac 0.82957 0.16554 0.65915 1.00000
  Ac3 Ac 0.17043 0.83446 0.34085 1.00000
  Pr1 Pr 0.83186 0.66486 0.66371 1.00000
  Pr2 Pr 0.16814 0.33514 0.33629 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.34136 0.91282 0.68273 1.00000
  Te2 Te 0.66853 0.57641 0.33707 1.00000
  Te3 Te 0.65864 0.08718 0.31727 1.00000
  Te4 Te 0.00128 0.23339 0.00255 1.00000
  Te5 Te 0.99872 0.76661 0.99745 1.00000
  Te6 Te 0.33147 0.42359 0.66293 1.00000
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