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Pr2NdSmTe4

Alexandria ALEX

Alex-ID: agm042149356 · Space group: Imma (#74)

Basic Information

Formula
Pr2NdSmTe4
Alex-ID
agm042149356
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
516.49
ų
Cell a
9.0059
Å
Cell b
9.0059
Å
Cell c
9.0059
Å
α angle
120.04
°
β angle
119.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NdSmTe4
Pr
4.00 · 25.0%
Nd
2.00 · 12.5%
Sm
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-1.4149
eV/atom
Corrected total energy
-85.8993
eV
Raw total energy
-85.8993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
12.8696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

NdTe PrTe SmTe

Computed at

2025-03-07 20:22:14

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: agm042149356).

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 agm042149356
data_agm042149356
_cell_length_a     9.00588
_cell_length_b     9.00588
_cell_length_c     9.00588
_cell_angle_alpha  120.03576
_cell_angle_beta   119.96404
_cell_angle_gamma  90.00018
_cell_volume       516.49192
_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 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.00000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.75571 0.25086 0.50485 1.00000
  Te2 Te 0.24602 0.25086 0.99515 1.00000
  Te3 Te 0.75398 0.74914 0.00485 1.00000
  Te4 Te 0.24429 0.74914 0.49515 1.00000
  Te5 Te 0.24756 0.24930 0.50174 1.00000
  Te6 Te 0.24756 0.74582 0.99826 1.00000
  Te7 Te 0.75244 0.25418 0.00174 1.00000
  Te8 Te 0.75244 0.75070 0.49826 1.00000
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