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HEAS Data Platform · Materials Science Database

Pm12Nd5Tm2

Alexandria ALEX

Alex-ID: agm005649779 · Space group: C2/m (#12)

Basic Information

Formula
Pm12Nd5Tm2
Alex-ID
agm005649779
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
652.44
ų
Cell a
6.2714
Å
Cell b
10.7879
Å
Cell c
10.7879
Å
α angle
66.46
°
β angle
79.30
°
γ angle
79.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Nd5Tm2
Pm
12.00 · 63.2%
Nd
5.00 · 26.3%
Tm
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
0.0986
eV/atom
Corrected total energy
-87.9391
eV
Raw total energy
-87.9391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.1412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_43_spg12

Decomposition

Pm Pm2Nd PmTm2

Computed at

2023-06-26 01:31:06.065590

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: agm005649779).

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 agm005649779
data_agm005649779
_cell_length_a     6.27136
_cell_length_b     10.78793
_cell_length_c     10.78793
_cell_angle_alpha  66.46112
_cell_angle_beta   79.30311
_cell_angle_gamma  79.30312
_cell_volume       652.44361
_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 0.99901 0.88099 0.88099 1.00000
  Pm2 Pm 0.19832 0.54911 0.05888 1.00000
  Pm3 Pm 0.19832 0.05888 0.54911 1.00000
  Pm4 Pm 0.61857 0.64392 0.15091 1.00000
  Pm5 Pm 0.61857 0.15091 0.64392 1.00000
  Pm6 Pm 0.27325 0.44737 0.44737 1.00000
  Pm7 Pm 0.72675 0.55263 0.55263 1.00000
  Pm8 Pm 0.38143 0.35608 0.84909 1.00000
  Pm9 Pm 0.38143 0.84909 0.35608 1.00000
  Pm10 Pm 0.80168 0.45089 0.94112 1.00000
  Pm11 Pm 0.80168 0.94112 0.45089 1.00000
  Pm12 Pm 0.00099 0.11901 0.11901 1.00000
  Nd1 Nd 0.44504 0.21551 0.21551 1.00000
  Nd2 Nd 0.85745 0.32403 0.32403 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.14255 0.67597 0.67597 1.00000
  Nd5 Nd 0.55496 0.78449 0.78449 1.00000
  Tm1 Tm 1.00000 0.23046 0.76954 1.00000
  Tm2 Tm 0.00000 0.76954 0.23046 1.00000
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