Navigation

HEAS Data Platform · Materials Science Database

Pm2Nd3Tm2

Alexandria ALEX

Alex-ID: agm024938066 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Nd3Tm2
Alex-ID
agm024938066
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.17
ų
Cell a
6.2688
Å
Cell b
6.2688
Å
Cell c
8.0688
Å
α angle
82.63
°
β angle
97.37
°
γ angle
131.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd3Tm2
Pm
2.00 · 28.6%
Nd
3.00 · 42.9%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
0.0227
eV/atom
Corrected total energy
-32.6026
eV
Raw total energy
-32.6026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Pm2Nd Nd PmTm2

Computed at

2025-06-25 20:59:39

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: agm024938066).

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 agm024938066
data_agm024938066
_cell_length_a     6.26879
_cell_length_b     6.26879
_cell_length_c     8.06875
_cell_angle_alpha  82.62960
_cell_angle_beta   97.37040
_cell_angle_gamma  131.76238
_cell_volume       234.16937
_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 0.57200 0.42800 0.21056 1.00000
  Pm2 Pm 0.42800 0.57200 0.78944 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.71356 0.28644 0.64718 1.00000
  Nd3 Nd 0.28644 0.71356 0.35282 1.00000
  Tm1 Tm 0.14265 0.85735 0.93077 1.00000
  Tm2 Tm 0.85735 0.14265 0.06923 1.00000
Get direct link