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Pr5Nd2Tm5

Alexandria ALEX

Alex-ID: agm005649077 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Nd2Tm5
Alex-ID
agm005649077
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.53
ų
Cell a
5.0850
Å
Cell b
8.0882
Å
Cell c
10.8643
Å
α angle
72.94
°
β angle
76.47
°
γ angle
71.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Nd2Tm5
Pr
5.00 · 41.7%
Nd
2.00 · 16.7%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
0.0227
eV/atom
Corrected total energy
-55.5493
eV
Raw total energy
-55.5493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
17.3733
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Pr(NdTm3)2 NdTm2 Pr

Computed at

2023-06-19 05:45:18.047049

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: agm005649077).

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 agm005649077
data_agm005649077
_cell_length_a     5.08497
_cell_length_b     8.08824
_cell_length_c     10.86425
_cell_angle_alpha  72.93735
_cell_angle_beta   76.46597
_cell_angle_gamma  71.67884
_cell_volume       400.52928
_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 0.83544 0.83098 0.49814 1.00000
  Pr2 Pr 0.24878 0.74908 0.75336 1.00000
  Pr3 Pr 0.75122 0.25092 0.24664 1.00000
  Pr4 Pr 0.16456 0.16902 0.50186 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.91751 0.41263 0.75235 1.00000
  Nd2 Nd 0.08249 0.58737 0.24765 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.33271 0.33396 0.00062 1.00000
  Tm3 Tm 0.41800 0.91561 0.24840 1.00000
  Tm4 Tm 0.58200 0.08439 0.75160 1.00000
  Tm5 Tm 0.66729 0.66604 0.99938 1.00000
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