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Pr2Tm2Si2N

Alexandria ALEX

Alex-ID: agm024277766 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr2Tm2Si2N
Alex-ID
agm024277766
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
163.81
ų
Cell a
4.5415
Å
Cell b
4.5415
Å
Cell c
8.5676
Å
α angle
74.62
°
β angle
105.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Tm2Si2N
Pr
2.00 · 28.6%
Tm
2.00 · 28.6%
Si
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-1.0226
eV/atom
Corrected total energy
-44.4679
eV
Raw total energy
-44.4679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.6264
Total magnetisation
0.2793
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Pr2TmSi2 TmN

Computed at

2025-05-24 15:32:16

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: agm024277766).

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 agm024277766
data_agm024277766
_cell_length_a     4.54151
_cell_length_b     4.54151
_cell_length_c     8.56764
_cell_angle_alpha  74.62308
_cell_angle_beta   105.37692
_cell_angle_gamma  89.99753
_cell_volume       163.81416
_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 0.17094 0.82906 0.34177 1.00000
  Pr2 Pr 0.82906 0.17094 0.65823 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.36907 0.63093 0.73865 1.00000
  Si2 Si 0.63093 0.36907 0.26135 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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