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Tb2Pm7Nd3

Alexandria ALEX

Alex-ID: agm005609960 · Space group: P2/m (#10)

Basic Information

Formula
Tb2Pm7Nd3
Alex-ID
agm005609960
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
438.64
ų
Cell a
5.6810
Å
Cell b
6.2476
Å
Cell c
12.3708
Å
α angle
92.52
°
β angle
89.97
°
γ angle
89.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm7Nd3
Tb
2.00 · 16.7%
Pm
7.00 · 58.3%
Nd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.3057
eV/atom
Formation energy
0.2785
eV/atom
Corrected total energy
-53.4943
eV
Raw total energy
-53.4943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
17.8472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_105_spg10

Decomposition

Pm2Nd TbPmNd Pm

Computed at

2023-06-13 12:40:31.401480

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: agm005609960).

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 agm005609960
data_agm005609960
_cell_length_a     5.68096
_cell_length_b     6.24755
_cell_length_c     12.37082
_cell_angle_alpha  92.52417
_cell_angle_beta   89.97391
_cell_angle_gamma  89.80961
_cell_volume       438.63803
_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 0.49964 0.62400 0.28118 1.00000
  Tb2 Tb 0.50036 0.37600 0.71882 1.00000
  Pm1 Pm 0.49701 0.24049 0.44830 1.00000
  Pm2 Pm 0.50299 0.75951 0.55170 1.00000
  Pm3 Pm 0.99980 0.44256 0.18422 1.00000
  Pm4 Pm 0.00000 0.00000 0.00000 1.00000
  Pm5 Pm 0.00020 0.55744 0.81578 1.00000
  Pm6 Pm 0.50035 0.91125 0.83281 1.00000
  Pm7 Pm 0.49965 0.08875 0.16719 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.99908 0.93841 0.33715 1.00000
  Nd3 Nd 0.00092 0.06159 0.66285 1.00000
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