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NaTbTm

Alexandria ALEX

Alex-ID: agm005659702 · Space group: C2/m (#12)

Basic Information

Formula
NaTbTm
Alex-ID
agm005659702
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.18
ų
Cell a
6.6933
Å
Cell b
6.6954
Å
Cell c
9.5520
Å
α angle
83.31
°
β angle
71.90
°
γ angle
30.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTbTm
Na
2.00 · 33.3%
Tb
2.00 · 33.3%
Tm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1659
eV/atom
Formation energy
0.1626
eV/atom
Corrected total energy
-19.8704
eV
Raw total energy
-19.8704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0287
eV
DOS at Fermi level
8.3436
Total magnetisation
0.0085
μB

Additional Information

Prototype ID

ABC_7850_spg12

Decomposition

Tb5Tm4 TbTm5 Na

Computed at

2023-06-19 11:06:58.801969

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: agm005659702).

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 agm005659702
data_agm005659702
_cell_length_a     6.69335
_cell_length_b     6.69541
_cell_length_c     9.55196
_cell_angle_alpha  83.31309
_cell_angle_beta   71.90140
_cell_angle_gamma  30.51110
_cell_volume       196.17933
_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 0.27326 0.93566 0.90683 1.00000
  Na2 Na 0.96178 0.70348 0.94700 1.00000
  Tb1 Tb 0.93969 0.38703 0.29961 1.00000
  Tb2 Tb 0.29542 0.25316 0.55434 1.00000
  Tm1 Tm 0.97537 0.02253 0.59979 1.00000
  Tm2 Tm 0.25981 0.61758 0.25412 1.00000
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