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Tb5Pm6Nd

Alexandria ALEX

Alex-ID: agm006118853 · Space group: Immm (#71)

Basic Information

Formula
Tb5Pm6Nd
Alex-ID
agm006118853
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
400.74
ų
Cell a
5.1138
Å
Cell b
10.2208
Å
Cell c
9.5645
Å
α angle
122.30
°
β angle
105.56
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Pm6Nd
Nd
1.00 · 8.3%
Tb
5.00 · 41.7%
Pm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
0.0164
eV/atom
Corrected total energy
-56.2410
eV
Raw total energy
-56.2410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
17.4293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Tb5Pm3 TbPmNd Pm

Computed at

2023-09-02 09:12:15.229003

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: agm006118853).

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 agm006118853
data_agm006118853
_cell_length_a     5.11384
_cell_length_b     10.22080
_cell_length_c     9.56453
_cell_angle_alpha  122.30256
_cell_angle_beta   105.55730
_cell_angle_gamma  89.98215
_cell_volume       400.73840
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.66736 0.16730 0.33460 1.00000
  Tb2 Tb 0.33322 0.33320 0.66640 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.66678 0.66680 0.33360 1.00000
  Tb5 Tb 0.33264 0.83270 0.66540 1.00000
  Pm1 Pm 0.83311 0.58206 0.66613 1.00000
  Pm2 Pm 0.83309 0.08407 0.66613 1.00000
  Pm3 Pm 0.50002 0.74829 0.00000 1.00000
  Pm4 Pm 0.49998 0.25171 1.00000 1.00000
  Pm5 Pm 0.16691 0.91593 0.33387 1.00000
  Pm6 Pm 0.16689 0.41794 0.33387 1.00000
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