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Pr8Nd2Tm3

Alexandria ALEX

Alex-ID: agm010228536 · Space group: P-1 (#2)

Basic Information

Formula
Pr8Nd2Tm3
Alex-ID
agm010228536
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
449.17
ų
Cell a
6.3471
Å
Cell b
6.3210
Å
Cell c
11.5576
Å
α angle
100.55
°
β angle
89.86
°
γ angle
99.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Nd2Tm3
Pr
8.00 · 61.5%
Nd
2.00 · 15.4%
Tm
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
0.0206
eV/atom
Corrected total energy
-60.9636
eV
Raw total energy
-60.9636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1733
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_689_spg12

Decomposition

PrNd2 NdTm2 Pr

Computed at

2024-05-15 11:57:35.865313

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: agm010228536).

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 agm010228536
data_agm010228536
_cell_length_a     6.34708
_cell_length_b     6.32103
_cell_length_c     11.55758
_cell_angle_alpha  100.54857
_cell_angle_beta   89.85575
_cell_angle_gamma  99.68428
_cell_volume       449.16721
_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 0.30888 0.84395 0.88695 1.00000
  Pr2 Pr 0.69112 0.15605 0.11305 1.00000
  Pr3 Pr 0.38381 0.30853 0.73284 1.00000
  Pr4 Pr 0.61619 0.69147 0.26716 1.00000
  Pr5 Pr 0.84822 0.07644 0.80921 1.00000
  Pr6 Pr 0.92211 0.53818 0.65353 1.00000
  Pr7 Pr 0.07789 0.46182 0.34647 1.00000
  Pr8 Pr 0.15178 0.92356 0.19079 1.00000
  Nd1 Nd 0.53791 0.22717 0.42308 1.00000
  Nd2 Nd 0.46209 0.77283 0.57692 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.76919 0.61178 0.96193 1.00000
  Tm3 Tm 0.23081 0.38822 0.03807 1.00000
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