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Tb6PmNd

Alexandria ALEX

Alex-ID: agm005779897 · Space group: C2/m (#12)

Basic Information

Formula
Tb6PmNd
Alex-ID
agm005779897
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.64
ų
Cell a
6.1095
Å
Cell b
6.1095
Å
Cell c
9.4188
Å
α angle
86.91
°
β angle
117.57
°
γ angle
111.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6PmNd
Tb
6.00 · 75.0%
Pm
1.00 · 12.5%
Nd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3844
eV/atom
Formation energy
0.3647
eV/atom
Corrected total energy
-34.3996
eV
Raw total energy
-34.3996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
11.1589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_458_spg12

Decomposition

TbPmNd Tb

Computed at

2023-07-25 00:12:13.833297

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: agm005779897).

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 agm005779897
data_agm005779897
_cell_length_a     6.10953
_cell_length_b     6.10953
_cell_length_c     9.41876
_cell_angle_alpha  86.91195
_cell_angle_beta   117.56572
_cell_angle_gamma  111.69257
_cell_volume       286.64121
_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 0.36565 0.45862 0.30069 1.00000
  Tb2 Tb 0.84207 0.93504 0.30069 1.00000
  Tb3 Tb 0.15793 0.06496 0.69931 1.00000
  Tb4 Tb 0.63435 0.54138 0.69931 1.00000
  Tb5 Tb 0.70272 0.37324 0.07596 1.00000
  Tb6 Tb 0.29728 0.62676 0.92404 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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