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Pm5Nd6Tm

Alexandria ALEX

Alex-ID: agm006118713 · Space group: Immm (#71)

Basic Information

Formula
Pm5Nd6Tm
Alex-ID
agm006118713
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
412.85
ų
Cell a
5.1705
Å
Cell b
10.3165
Å
Cell c
9.6477
Å
α angle
122.23
°
β angle
105.54
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Nd6Tm
Tm
1.00 · 8.3%
Nd
6.00 · 50.0%
Pm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
0.0167
eV/atom
Corrected total energy
-56.6584
eV
Raw total energy
-56.6584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
18.5440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Pm2Nd Nd PmTm2

Computed at

2023-09-02 07:00:38.655068

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: agm006118713).

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 agm006118713
data_agm006118713
_cell_length_a     5.17053
_cell_length_b     10.31647
_cell_length_c     9.64769
_cell_angle_alpha  122.23163
_cell_angle_beta   105.53532
_cell_angle_gamma  90.04803
_cell_volume       412.84511
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.83380 0.58530 0.66774 1.00000
  Nd2 Nd 0.83387 0.08248 0.66777 1.00000
  Nd3 Nd 0.49995 0.75204 0.00003 1.00000
  Nd4 Nd 0.50005 0.24796 0.99997 1.00000
  Nd5 Nd 0.16613 0.91752 0.33223 1.00000
  Nd6 Nd 0.16620 0.41470 0.33226 1.00000
  Pm1 Pm 0.66586 0.16595 0.33186 1.00000
  Pm2 Pm 0.33311 0.33318 0.66644 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.66689 0.66682 0.33356 1.00000
  Pm5 Pm 0.33414 0.83405 0.66814 1.00000
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