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Rb2NaTmSb2

Alexandria ALEX

Alex-ID: agm054339030 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Rb2NaTmSb2
Alex-ID
agm054339030
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
475.12
ų
Cell a
10.0046
Å
Cell b
10.0046
Å
Cell c
10.0046
Å
α angle
136.25
°
β angle
135.95
°
γ angle
63.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NaTmSb2
Rb
4.00 · 33.3%
Na
2.00 · 16.7%
Tm
2.00 · 16.7%
Sb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6653
eV/atom
Corrected total energy
-39.9247
eV
Raw total energy
-39.9247
eV

Electronic Structure

Indirect band gap
1.2207
eV
Direct band gap
1.2725
eV
DOS at Fermi level
-0.0013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

Rb2NaTmSb2

Computed at

2024-12-19 08:31:27

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: agm054339030).

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 agm054339030
data_agm054339030
_cell_length_a     10.00460
_cell_length_b     10.00460
_cell_length_c     10.00460
_cell_angle_alpha  136.24620
_cell_angle_beta   135.94739
_cell_angle_gamma  63.83103
_cell_volume       475.12397
_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
  Rb1 Rb 0.10393 0.32237 0.78156 1.00000
  Rb2 Rb 0.89607 0.67763 0.21844 1.00000
  Rb3 Rb 0.45919 0.17763 0.28156 1.00000
  Rb4 Rb 0.54081 0.82237 0.71844 1.00000
  Na1 Na 0.50000 0.75000 0.25000 1.00000
  Na2 Na 0.50000 0.25000 0.75000 1.00000
  Tm1 Tm 0.00000 0.75000 0.75000 1.00000
  Tm2 Tm 0.00000 0.25000 0.25000 1.00000
  Sb1 Sb 0.67782 0.40113 0.27670 1.00000
  Sb2 Sb 0.12443 0.90113 0.22330 1.00000
  Sb3 Sb 0.87557 0.09887 0.77670 1.00000
  Sb4 Sb 0.32218 0.59887 0.72330 1.00000
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