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PrNd(TlTe2)2

Alexandria ALEX

Alex-ID: agm033347927 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
PrNd(TlTe2)2
Alex-ID
agm033347927
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
297.86
ų
Cell a
7.9413
Å
Cell b
4.5848
Å
Cell c
8.5993
Å
α angle
90.00
°
β angle
107.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd(TlTe2)2
Pr
1.00 · 12.5%
Nd
1.00 · 12.5%
Tl
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-1.0756
eV/atom
Corrected total energy
-35.4600
eV
Raw total energy
-35.4600
eV

Electronic Structure

Indirect band gap
0.6299
eV
Direct band gap
0.7210
eV
DOS at Fermi level
-0.0339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

PrNd2(TlTe2)3 Pr2Nd(TlTe2)3

Computed at

2024-12-23 23:32:20

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: agm033347927).

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 agm033347927
data_agm033347927
_cell_length_a     7.94132
_cell_length_b     4.58483
_cell_length_c     8.59932
_cell_angle_alpha  90.00000
_cell_angle_beta   107.94798
_cell_angle_gamma  90.00000
_cell_volume       297.86125
_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
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.76103 0.50000 0.77901 1.00000
  Te2 Te 0.23897 0.50000 0.22099 1.00000
  Te3 Te 0.74232 0.00000 0.22180 1.00000
  Te4 Te 0.25768 0.00000 0.77820 1.00000
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