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PrNd7Tm3

Alexandria ALEX

Alex-ID: agm005964582 · Space group: P-1 (#2)

Basic Information

Formula
PrNd7Tm3
Alex-ID
agm005964582
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
379.33
ų
Cell a
6.7894
Å
Cell b
6.5871
Å
Cell c
8.7945
Å
α angle
81.03
°
β angle
99.87
°
γ angle
84.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd7Tm3
Pr
1.00 · 9.1%
Nd
7.00 · 63.6%
Tm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1383
eV/atom
Formation energy
0.1369
eV/atom
Corrected total energy
-50.0995
eV
Raw total energy
-50.0995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_251_spg2

Decomposition

PrNd2 NdTm2 Nd

Computed at

2023-08-12 09:38:27.230523

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: agm005964582).

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 agm005964582
data_agm005964582
_cell_length_a     6.78937
_cell_length_b     6.58708
_cell_length_c     8.79454
_cell_angle_alpha  81.02768
_cell_angle_beta   99.86957
_cell_angle_gamma  84.08372
_cell_volume       379.32781
_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 0.50000 1.00000
  Nd1 Nd 0.22376 0.27961 0.20910 1.00000
  Nd2 Nd 0.26040 0.98442 0.58895 1.00000
  Nd3 Nd 0.71081 0.44931 0.14061 1.00000
  Nd4 Nd 0.28919 0.55069 0.85939 1.00000
  Nd5 Nd 0.00000 0.50000 0.50000 1.00000
  Nd6 Nd 0.73960 0.01558 0.41105 1.00000
  Nd7 Nd 0.77624 0.72039 0.79090 1.00000
  Tm1 Tm 0.06891 0.81265 0.16146 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  Tm3 Tm 0.93109 0.18735 0.83854 1.00000
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