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Pm3Nd2Tm3

Alexandria ALEX

Alex-ID: agm005573441 · Space group: Cmcm (#63)

Basic Information

Formula
Pm3Nd2Tm3
Alex-ID
agm005573441
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
536.49
ų
Cell a
5.6150
Å
Cell b
6.6107
Å
Cell c
15.9644
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd2Tm3
Pm
6.00 · 37.5%
Nd
4.00 · 25.0%
Tm
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1384
eV/atom
Formation energy
0.1329
eV/atom
Corrected total energy
-72.2965
eV
Raw total energy
-72.2965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
22.9485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_64_spg63

Decomposition

Pm2Nd Nd PmTm2

Computed at

2023-06-06 00:41:31.562698

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: agm005573441).

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 agm005573441
data_agm005573441
_cell_length_a     5.61496
_cell_length_b     6.61073
_cell_length_c     15.96444
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.13109
_cell_volume       536.48847
_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 0.92293 0.84587 0.40543 1.00000
  Pm2 Pm 0.07707 0.15413 0.90543 1.00000
  Pm3 Pm 0.92293 0.84587 0.09457 1.00000
  Pm4 Pm 0.07707 0.15413 0.59457 1.00000
  Pm5 Pm 0.73213 0.46426 0.25000 1.00000
  Pm6 Pm 0.26787 0.53574 0.75000 1.00000
  Nd1 Nd 0.78151 0.56303 0.87297 1.00000
  Nd2 Nd 0.21849 0.43697 0.37297 1.00000
  Nd3 Nd 0.78151 0.56303 0.62703 1.00000
  Nd4 Nd 0.21849 0.43697 0.12703 1.00000
  Tm1 Tm 0.61774 0.23549 0.44994 1.00000
  Tm2 Tm 0.38226 0.76451 0.94994 1.00000
  Tm3 Tm 0.61774 0.23549 0.05006 1.00000
  Tm4 Tm 0.38226 0.76451 0.55006 1.00000
  Tm5 Tm 0.45762 0.91523 0.25000 1.00000
  Tm6 Tm 0.54238 0.08477 0.75000 1.00000
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