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Pm2Pr5NdTm

Alexandria ALEX

Alex-ID: agm005165708 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Pm2Pr5NdTm
Alex-ID
agm005165708
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
640.21
ų
Cell a
8.9561
Å
Cell b
8.9561
Å
Cell c
10.1887
Å
α angle
116.07
°
β angle
116.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr5NdTm
Pm
4.00 · 22.2%
Pr
10.00 · 55.6%
Nd
2.00 · 11.1%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2840
eV/atom
Formation energy
0.2818
eV/atom
Corrected total energy
-80.2571
eV
Raw total energy
-80.2570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.5920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pm2Nd PrNd2 PmTm2 Pr

Computed at

2023-01-17 22:23:20.808121

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: agm005165708).

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 agm005165708
data_agm005165708
_cell_length_a     8.95611
_cell_length_b     8.95611
_cell_length_c     10.18874
_cell_angle_alpha  116.07263
_cell_angle_beta   116.07263
_cell_angle_gamma  90.00000
_cell_volume       640.21267
_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
  Pm1 Pm 0.11627 0.38373 0.00000 1.00000
  Pm2 Pm 0.61627 0.11627 1.00000 1.00000
  Pm3 Pm 0.38373 0.88373 0.00000 1.00000
  Pm4 Pm 0.88373 0.61627 0.00000 1.00000
  Pr1 Pr 0.92877 0.42877 0.27867 1.00000
  Pr2 Pr 0.65010 0.15010 0.72133 1.00000
  Pr3 Pr 0.07123 0.57123 0.72133 1.00000
  Pr4 Pr 0.15010 0.07123 0.72133 1.00000
  Pr5 Pr 0.57123 0.65010 0.72133 1.00000
  Pr6 Pr 0.84990 0.92877 0.27867 1.00000
  Pr7 Pr 0.42877 0.34990 0.27867 1.00000
  Pr8 Pr 0.34990 0.84990 0.27867 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
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