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Pm2Nd5Tm2

Alexandria ALEX

Alex-ID: agm009983644 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Nd5Tm2
Alex-ID
agm009983644
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.19
ų
Cell a
8.1434
Å
Cell b
8.1434
Å
Cell c
10.9001
Å
α angle
77.05
°
β angle
77.05
°
γ angle
25.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd5Tm2
Pm
2.00 · 22.2%
Nd
5.00 · 55.6%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
0.0184
eV/atom
Corrected total energy
-42.1406
eV
Raw total energy
-42.1406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_485_spg2

Decomposition

Pm2Nd Nd PmTm2

Computed at

2024-05-14 18:40:33.718397

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: agm009983644).

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 agm009983644
data_agm009983644
_cell_length_a     8.14344
_cell_length_b     8.14344
_cell_length_c     10.90012
_cell_angle_alpha  77.05024
_cell_angle_beta   77.05024
_cell_angle_gamma  25.71049
_cell_volume       305.19241
_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 0.66545 0.66545 0.77579 1.00000
  Pm2 Pm 0.33455 0.33455 0.22421 1.00000
  Nd1 Nd 0.66594 0.66594 0.11341 1.00000
  Nd2 Nd 0.33406 0.33406 0.88659 1.00000
  Nd3 Nd 0.66499 0.66499 0.44510 1.00000
  Nd4 Nd 0.33501 0.33501 0.55490 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.99992 0.99992 0.66504 1.00000
  Tm2 Tm 0.00008 0.00008 0.33496 1.00000
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