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Tb3Pm2Nd5

Alexandria ALEX

Alex-ID: agm005599994 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Tb3Pm2Nd5
Alex-ID
agm005599994
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
693.75
ų
Cell a
9.9957
Å
Cell b
10.0252
Å
Cell c
11.2914
Å
α angle
128.48
°
β angle
128.42
°
γ angle
66.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pm2Nd5
Tb
6.00 · 30.0%
Pm
4.00 · 20.0%
Nd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2165
eV/atom
Formation energy
0.1841
eV/atom
Corrected total energy
-90.8383
eV
Raw total energy
-90.8383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
36.8837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Tb5Nd3 TbPmNd Nd

Computed at

2023-06-24 23:44:16.197610

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: agm005599994).

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 agm005599994
data_agm005599994
_cell_length_a     9.99574
_cell_length_b     10.02521
_cell_length_c     11.29144
_cell_angle_alpha  128.47802
_cell_angle_beta   128.42098
_cell_angle_gamma  66.24743
_cell_volume       693.75317
_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 0.22980 0.97980 0.95960 1.00000
  Tb2 Tb 0.77020 0.02020 0.04040 1.00000
  Tb3 Tb 0.72834 0.46637 0.24721 1.00000
  Tb4 Tb 0.27166 0.53363 0.75279 1.00000
  Tb5 Tb 0.01887 0.78084 0.24721 1.00000
  Tb6 Tb 0.98113 0.21916 0.75279 1.00000
  Pm1 Pm 0.78451 0.02575 0.75406 1.00000
  Pm2 Pm 0.21549 0.97425 0.24594 1.00000
  Pm3 Pm 0.46955 0.72831 0.75406 1.00000
  Pm4 Pm 0.53045 0.27169 0.24594 1.00000
  Nd1 Nd 0.27672 0.52672 0.05345 1.00000
  Nd2 Nd 0.72328 0.47328 0.94655 1.00000
  Nd3 Nd 0.02130 0.77130 0.54259 1.00000
  Nd4 Nd 0.51897 0.26898 0.53795 1.00000
  Nd5 Nd 0.97870 0.22870 0.45741 1.00000
  Nd6 Nd 0.48103 0.73102 0.46205 1.00000
  Nd7 Nd 0.87130 0.61774 0.75654 1.00000
  Nd8 Nd 0.12870 0.38226 0.24346 1.00000
  Nd9 Nd 0.38523 0.13879 0.75654 1.00000
  Nd10 Nd 0.61477 0.86121 0.24346 1.00000
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