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Pr2Nd8Tm3

Alexandria ALEX

Alex-ID: agm005609105 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd8Tm3
Alex-ID
agm005609105
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
448.71
ų
Cell a
6.2063
Å
Cell b
8.9289
Å
Cell c
8.9289
Å
α angle
83.40
°
β angle
72.26
°
γ angle
72.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd8Tm3
Pr
2.00 · 15.4%
Nd
8.00 · 61.5%
Tm
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1703
eV/atom
Formation energy
0.1690
eV/atom
Corrected total energy
-58.9641
eV
Raw total energy
-58.9641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

PrNd2 NdTm2 Nd

Computed at

2023-06-16 05:34:13.964367

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: agm005609105).

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 agm005609105
data_agm005609105
_cell_length_a     6.20633
_cell_length_b     8.92890
_cell_length_c     8.92890
_cell_angle_alpha  83.40299
_cell_angle_beta   72.25559
_cell_angle_gamma  72.25559
_cell_volume       448.70888
_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 0.31501 0.28312 0.28312 1.00000
  Pr2 Pr 0.68499 0.71688 0.71688 1.00000
  Nd1 Nd 0.22759 0.54463 0.54463 1.00000
  Nd2 Nd 0.77241 0.45537 0.45537 1.00000
  Nd3 Nd 0.91969 0.14798 0.14798 1.00000
  Nd4 Nd 0.08031 0.85202 0.85202 1.00000
  Nd5 Nd 0.64998 0.58422 0.09651 1.00000
  Nd6 Nd 0.64998 0.09651 0.58422 1.00000
  Nd7 Nd 0.35002 0.90349 0.41578 1.00000
  Nd8 Nd 0.35002 0.41578 0.90349 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 1.00000 0.25062 0.74938 1.00000
  Tm3 Tm 0.00000 0.74938 0.25062 1.00000
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