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Pr2Tm2Np3

Alexandria ALEX

Alex-ID: agm009337231 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Tm2Np3
Alex-ID
agm009337231
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.56
ų
Cell a
3.7311
Å
Cell b
6.5596
Å
Cell c
10.2130
Å
α angle
91.50
°
β angle
123.03
°
γ angle
106.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Tm2Np3
Pr
2.00 · 28.6%
Tm
2.00 · 28.6%
Np
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2668
eV/atom
Formation energy
0.2660
eV/atom
Corrected total energy
-55.4711
eV
Raw total energy
-55.4711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
13.1434
Total magnetisation
6.0646
μB

Additional Information

Prototype ID

A2B2C3_456_spg12

Decomposition

Pr PrTm2 Np

Computed at

2024-07-13 07:15:28.616559

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: agm009337231).

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 agm009337231
data_agm009337231
_cell_length_a     3.73110
_cell_length_b     6.55956
_cell_length_c     10.21303
_cell_angle_alpha  91.49569
_cell_angle_beta   123.03127
_cell_angle_gamma  105.99554
_cell_volume       196.56487
_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 0.80309 0.22331 0.46274 1.00000
  Pr2 Pr 0.19691 0.77669 0.53726 1.00000
  Tm1 Tm 0.00555 0.53007 0.82910 1.00000
  Tm2 Tm 0.99445 0.46993 0.17090 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.29045 0.08180 0.83311 1.00000
  Np3 Np 0.70955 0.91820 0.16689 1.00000
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