Navigation

HEAS Data Platform · Materials Science Database

Pr7Nd3Tm2

Alexandria ALEX

Alex-ID: agm024454096 · Space group: C2/m (#12)

Basic Information

Formula
Pr7Nd3Tm2
Alex-ID
agm024454096
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
419.23
ų
Cell a
17.8148
Å
Cell b
17.8148
Å
Cell c
6.3350
Å
α angle
86.56
°
β angle
93.44
°
γ angle
167.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7Nd3Tm2
Pr
7.00 · 58.3%
Nd
3.00 · 25.0%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
0.0156
eV/atom
Corrected total energy
-56.5602
eV
Raw total energy
-56.5602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
16.6210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_103_spg10

Decomposition

PrNd2 NdTm2 Pr

Computed at

2025-01-21 19:37:34

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: agm024454096).

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 agm024454096
data_agm024454096
_cell_length_a     17.81476
_cell_length_b     17.81476
_cell_length_c     6.33496
_cell_angle_alpha  86.56041
_cell_angle_beta   93.43959
_cell_angle_gamma  167.94207
_cell_volume       419.22938
_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 0.24850 0.75150 0.25109 1.00000
  Pr2 Pr 0.75150 0.24850 0.74891 1.00000
  Pr3 Pr 0.58456 0.41544 0.69340 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Pr5 Pr 0.41544 0.58456 0.30660 1.00000
  Pr6 Pr 0.91444 0.08556 0.80526 1.00000
  Pr7 Pr 0.08556 0.91444 0.19474 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.16739 0.83261 0.88494 1.00000
  Nd3 Nd 0.83261 0.16739 0.11506 1.00000
  Tm1 Tm 0.66723 0.33277 0.38932 1.00000
  Tm2 Tm 0.33277 0.66723 0.61068 1.00000
Get direct link