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Pr2Nd2Tm3

Alexandria ALEX

Alex-ID: agm010046246 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd2Tm3
Alex-ID
agm010046246
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.04
ų
Cell a
6.2402
Å
Cell b
6.2402
Å
Cell c
10.8097
Å
α angle
84.29
°
β angle
95.71
°
γ angle
146.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd2Tm3
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%
Tm
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
0.0229
eV/atom
Corrected total energy
-32.3669
eV
Raw total energy
-32.3669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_206_spg12

Decomposition

PrNd2 NdTm2 Pr

Computed at

2025-05-26 10:03:58

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: agm010046246).

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 agm010046246
data_agm010046246
_cell_length_a     6.24023
_cell_length_b     6.24023
_cell_length_c     10.80973
_cell_angle_alpha  84.28896
_cell_angle_beta   95.71104
_cell_angle_gamma  146.34124
_cell_volume       232.03757
_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 0.71337 0.28663 0.85366 1.00000
  Pr2 Pr 0.28663 0.71337 0.14634 1.00000
  Nd1 Nd 0.42998 0.57002 0.71207 1.00000
  Nd2 Nd 0.57002 0.42998 0.28793 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.14380 0.85620 0.56908 1.00000
  Tm3 Tm 0.85620 0.14380 0.43092 1.00000
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