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Pr2NdSmTe4

Alexandria ALEX

Alex-ID: agm045850198 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2NdSmTe4
Alex-ID
agm045850198
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
258.14
ų
Cell a
7.7949
Å
Cell b
7.7949
Å
Cell c
7.7949
Å
α angle
131.77
°
β angle
131.77
°
γ angle
70.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NdSmTe4
Pr
2.00 · 25.0%
Nd
1.00 · 12.5%
Sm
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-1.4176
eV/atom
Corrected total energy
-42.9711
eV
Raw total energy
-42.9710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

NdTe PrTe SmTe

Computed at

2025-03-13 02:13:45

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: agm045850198).

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 agm045850198
data_agm045850198
_cell_length_a     7.79490
_cell_length_b     7.79490
_cell_length_c     7.79490
_cell_angle_alpha  131.76659
_cell_angle_beta   131.76659
_cell_angle_gamma  70.59792
_cell_volume       258.13707
_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 0.75000 0.25000 0.50000 1.00000
  Pr2 Pr 0.25000 0.75000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.50000 0.50000 1.00000
  Te3 Te 0.25187 0.25187 0.00000 1.00000
  Te4 Te 0.74813 0.74813 0.00000 1.00000
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