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Tb3Pm2Nd7

Alexandria ALEX

Alex-ID: agm005609989 · Space group: P2/m (#10)

Basic Information

Formula
Tb3Pm2Nd7
Alex-ID
agm005609989
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
414.68
ų
Cell a
3.6058
Å
Cell b
6.5250
Å
Cell c
17.6250
Å
α angle
89.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pm2Nd7
Tb
3.00 · 25.0%
Pm
2.00 · 16.7%
Nd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0989
eV/atom
Formation energy
0.0719
eV/atom
Corrected total energy
-55.9419
eV
Raw total energy
-55.9419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
17.4374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_135_spg10

Decomposition

Tb5Nd3 TbPmNd Nd

Computed at

2023-06-13 13:20:14.217085

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: agm005609989).

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 agm005609989
data_agm005609989
_cell_length_a     3.60584
_cell_length_b     6.52499
_cell_length_c     17.62497
_cell_angle_alpha  89.77426
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       414.67838
_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
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.99934 0.34060 1.00000
  Tb3 Tb 0.00000 0.00066 0.65940 1.00000
  Pm1 Pm 0.50000 0.48817 0.32956 1.00000
  Pm2 Pm 0.50000 0.51183 0.67044 1.00000
  Nd1 Nd 0.50000 0.24124 0.50420 1.00000
  Nd2 Nd 0.50000 0.75876 0.49580 1.00000
  Nd3 Nd 0.00000 0.32198 0.16537 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Nd5 Nd 0.00000 0.67802 0.83463 1.00000
  Nd6 Nd 0.50000 0.17585 0.83124 1.00000
  Nd7 Nd 0.50000 0.82415 0.16876 1.00000
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