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CaPr2(YTe2)3

Alexandria ALEX

Alex-ID: agm004601147 · Space group: C2/m (#12)

Basic Information

Formula
CaPr2(YTe2)3
Alex-ID
agm004601147
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.82
ų
Cell a
4.4182
Å
Cell b
8.9358
Å
Cell c
9.9662
Å
α angle
103.32
°
β angle
102.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr2(YTe2)3
Ca
1.00 · 8.3%
Pr
2.00 · 16.7%
Y
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-1.4144
eV/atom
Corrected total energy
-66.7818
eV
Raw total energy
-66.7818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PrYTe2 CaTe YTe

Computed at

2022-06-26 17:11:10.083833

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: agm004601147).

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 agm004601147
data_agm004601147
_cell_length_a     4.41820
_cell_length_b     8.93581
_cell_length_c     9.96623
_cell_angle_alpha  103.31607
_cell_angle_beta   102.80646
_cell_angle_gamma  90.00000
_cell_volume       372.82449
_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
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.82712 0.65590 0.65423 1.00000
  Pr2 Pr 0.17288 0.34410 0.34577 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.82960 0.17051 0.65919 1.00000
  Y3 Y 0.17040 0.82949 0.34081 1.00000
  Te1 Te 0.33421 0.92607 0.66842 1.00000
  Te2 Te 0.66049 0.59054 0.32098 1.00000
  Te3 Te 0.66579 0.07393 0.33158 1.00000
  Te4 Te 0.99808 0.25113 0.99616 1.00000
  Te5 Te 0.00192 0.74887 0.00384 1.00000
  Te6 Te 0.33951 0.40946 0.67902 1.00000
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