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Pr2NdTmSe5

Alexandria ALEX

Alex-ID: agm005173586 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pr2NdTmSe5
Alex-ID
agm005173586
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
281.70
ų
Cell a
5.0724
Å
Cell b
5.0724
Å
Cell c
10.9486
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NdTmSe5
Pr
2.00 · 22.2%
Nd
1.00 · 11.1%
Tm
1.00 · 11.1%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.5331
eV/atom
Formation energy
-1.3427
eV/atom
Corrected total energy
-48.3495
eV
Raw total energy
-48.3495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
6.0818
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

ABC2D5_388_spg123

Decomposition

Pr2(NdSe2)3 Pr6TmSe8 Tm2Se3 Pr5Se6

Computed at

2023-01-19 13:54:27.094014

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: agm005173586).

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 agm005173586
data_agm005173586
_cell_length_a     5.07241
_cell_length_b     5.07241
_cell_length_c     10.94863
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.70138
_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 0.31724 1.00000
  Pr2 Pr 0.50000 0.50000 0.68276 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.74847 1.00000
  Se4 Se 0.00000 0.00000 0.25153 1.00000
  Se5 Se 0.50000 0.50000 0.00000 1.00000
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