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Pm3(Nd4Tm)2

Alexandria ALEX

Alex-ID: agm005609609 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(Nd4Tm)2
Alex-ID
agm005609609
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
450.27
ų
Cell a
6.2375
Å
Cell b
8.8950
Å
Cell c
8.8950
Å
α angle
83.79
°
β angle
72.80
°
γ angle
72.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(Nd4Tm)2
Pm
3.00 · 23.1%
Nd
8.00 · 61.5%
Tm
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1605
eV/atom
Formation energy
0.1578
eV/atom
Corrected total energy
-59.3222
eV
Raw total energy
-59.3222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.7054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

Pm2Nd Nd PmTm2

Computed at

2023-06-16 02:42:23.301985

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: agm005609609).

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 agm005609609
data_agm005609609
_cell_length_a     6.23750
_cell_length_b     8.89504
_cell_length_c     8.89504
_cell_angle_alpha  83.79233
_cell_angle_beta   72.80388
_cell_angle_gamma  72.80387
_cell_volume       450.26903
_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 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 1.00000 0.24459 0.75541 1.00000
  Pm3 Pm 0.00000 0.75541 0.24459 1.00000
  Nd1 Nd 0.21161 0.55546 0.55546 1.00000
  Nd2 Nd 0.78839 0.44454 0.44454 1.00000
  Nd3 Nd 0.95060 0.15328 0.15328 1.00000
  Nd4 Nd 0.04940 0.84672 0.84672 1.00000
  Nd5 Nd 0.67128 0.57082 0.08338 1.00000
  Nd6 Nd 0.67128 0.08338 0.57082 1.00000
  Nd7 Nd 0.32872 0.91662 0.42918 1.00000
  Nd8 Nd 0.32872 0.42918 0.91662 1.00000
  Tm1 Tm 0.35734 0.28780 0.28780 1.00000
  Tm2 Tm 0.64266 0.71220 0.71220 1.00000
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