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Pr2Nd2SmTm2

Alexandria ALEX

Alex-ID: agm011667583 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd2SmTm2
Alex-ID
agm011667583
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.66
ų
Cell a
8.7517
Å
Cell b
8.7517
Å
Cell c
8.9133
Å
α angle
61.70
°
β angle
61.70
°
γ angle
23.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd2SmTm2
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%
Sm
1.00 · 14.3%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
0.0358
eV/atom
Corrected total energy
-32.5287
eV
Raw total energy
-32.5287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_491_spg2

Decomposition

NdSmTm4 Nd6SmTm2 PrSm4 Pr

Computed at

2024-05-05 07:10:00.204230

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: agm011667583).

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 agm011667583
data_agm011667583
_cell_length_a     8.75166
_cell_length_b     8.75166
_cell_length_c     8.91331
_cell_angle_alpha  61.69982
_cell_angle_beta   61.69982
_cell_angle_gamma  23.55171
_cell_volume       238.66232
_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 0.29578 0.29578 0.79077 1.00000
  Pr2 Pr 0.70422 0.70422 0.20923 1.00000
  Nd1 Nd 0.36528 0.36528 0.32734 1.00000
  Nd2 Nd 0.63472 0.63472 0.67266 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.92863 0.92863 0.93053 1.00000
  Tm2 Tm 0.07137 0.07137 0.06947 1.00000
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