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NaTbPm

Alexandria ALEX

Alex-ID: agm005659748 · Space group: C2/m (#12)

Basic Information

Formula
NaTbPm
Alex-ID
agm005659748
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.08
ų
Cell a
6.1759
Å
Cell b
3.6054
Å
Cell c
9.9242
Å
α angle
100.26
°
β angle
108.28
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTbPm
Na
2.00 · 33.3%
Tb
2.00 · 33.3%
Pm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1274
eV/atom
Formation energy
0.1239
eV/atom
Corrected total energy
-20.6603
eV
Raw total energy
-20.6603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
7.8423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_741_spg8

Decomposition

Tb5Pm3 Na Pm

Computed at

2023-06-17 21:27:05.759415

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: agm005659748).

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 agm005659748
data_agm005659748
_cell_length_a     6.17593
_cell_length_b     3.60541
_cell_length_c     9.92418
_cell_angle_alpha  100.26221
_cell_angle_beta   108.28339
_cell_angle_gamma  90.07405
_cell_volume       206.07986
_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
  Na1 Na 0.84403 0.74515 0.90999 1.00000
  Na2 Na 0.34935 0.24607 0.91354 1.00000
  Tb1 Tb 0.50549 0.06817 0.56158 1.00000
  Tb2 Tb 0.68843 0.92099 0.26197 1.00000
  Pm1 Pm 0.18766 0.42036 0.26024 1.00000
  Pm2 Pm 0.00625 0.56880 0.56333 1.00000
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