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PrNdTm6

Alexandria ALEX

Alex-ID: agm005751892 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
PrNdTm6
Alex-ID
agm005751892
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
253.72
ų
Cell a
5.6585
Å
Cell b
7.1954
Å
Cell c
7.1954
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNdTm6
Pr
1.00 · 12.5%
Nd
1.00 · 12.5%
Tm
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
0.0115
eV/atom
Corrected total energy
-36.2934
eV
Raw total energy
-36.2934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8830
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Nd2Tm7 NdTm15 PrTm2

Computed at

2023-07-25 01:44:36.991600

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: agm005751892).

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 agm005751892
data_agm005751892
_cell_length_a     5.65846
_cell_length_b     7.19541
_cell_length_c     7.19541
_cell_angle_alpha  119.99829
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.71618
_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 0.50000 0.41660 0.58340 1.00000
  Nd1 Nd 0.00000 0.08335 0.91665 1.00000
  Tm1 Tm 0.00000 0.07963 0.41483 1.00000
  Tm2 Tm 0.00000 0.58517 0.92037 1.00000
  Tm3 Tm 0.00000 0.58497 0.41503 1.00000
  Tm4 Tm 0.50000 0.42012 0.08516 1.00000
  Tm5 Tm 0.50000 0.91484 0.57988 1.00000
  Tm6 Tm 0.50000 0.91502 0.08498 1.00000
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