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PrTm2Ni3

Alexandria ALEX

Alex-ID: agm035947370 · Space group: Cmmm (#65)

Basic Information

Formula
PrTm2Ni3
Alex-ID
agm035947370
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
117.20
ų
Cell a
7.6095
Å
Cell b
7.6095
Å
Cell c
3.4002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTm2Ni3
Pr
1.00 · 16.7%
Tm
2.00 · 33.3%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.3560
eV/atom
Corrected total energy
-33.2146
eV
Raw total energy
-33.2146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1938_spg65

Decomposition

TmNi PrNi

Computed at

2025-04-14 04:36:07

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: agm035947370).

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 agm035947370
data_agm035947370
_cell_length_a     7.60947
_cell_length_b     7.60947
_cell_length_c     3.40019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.46939
_cell_volume       117.19595
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.66881 0.33119 0.00000 1.00000
  Tm2 Tm 0.33119 0.66881 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.17731 0.82269 0.50000 1.00000
  Ni3 Ni 0.82269 0.17731 0.50000 1.00000
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