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Pr3Nd7Tm2

Alexandria ALEX

Alex-ID: agm026774971 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Nd7Tm2
Alex-ID
agm026774971
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
415.70
ų
Cell a
17.8057
Å
Cell b
17.8057
Å
Cell c
6.3136
Å
α angle
86.56
°
β angle
93.44
°
γ angle
167.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd7Tm2
Pr
3.00 · 25.0%
Nd
7.00 · 58.3%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
0.0160
eV/atom
Corrected total energy
-56.5092
eV
Raw total energy
-56.5092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
16.3273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_103_spg10

Decomposition

PrNd2 NdTm2

Computed at

2025-01-16 01:34:15

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: agm026774971).

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 agm026774971
data_agm026774971
_cell_length_a     17.80569
_cell_length_b     17.80569
_cell_length_c     6.31357
_cell_angle_alpha  86.56185
_cell_angle_beta   93.43815
_cell_angle_gamma  167.99145
_cell_volume       415.70492
_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 0.00000 1.00000
  Pr2 Pr 0.16732 0.83268 0.88500 1.00000
  Pr3 Pr 0.83268 0.16732 0.11500 1.00000
  Nd1 Nd 0.24850 0.75150 0.25134 1.00000
  Nd2 Nd 0.75150 0.24850 0.74866 1.00000
  Nd3 Nd 0.58418 0.41582 0.69356 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Nd5 Nd 0.41582 0.58418 0.30644 1.00000
  Nd6 Nd 0.91456 0.08544 0.80503 1.00000
  Nd7 Nd 0.08544 0.91456 0.19497 1.00000
  Tm1 Tm 0.66717 0.33283 0.38963 1.00000
  Tm2 Tm 0.33283 0.66717 0.61037 1.00000
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