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NaEr(TmTl2)2

Alexandria ALEX

Alex-ID: agm017997988 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NaEr(TmTl2)2
Alex-ID
agm017997988
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
212.09
ų
Cell a
9.2509
Å
Cell b
9.2509
Å
Cell c
9.2509
Å
α angle
33.27
°
β angle
33.27
°
γ angle
33.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaEr(TmTl2)2
Na
1.00 · 12.5%
Er
1.00 · 12.5%
Tm
2.00 · 25.0%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.2560
eV/atom
Corrected total energy
-26.3378
eV
Raw total energy
-26.3378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3891
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

ErTm2Tl3 NaTmTl2 NaErTl2

Computed at

2025-07-01 06:01:30

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: agm017997988).

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 agm017997988
data_agm017997988
_cell_length_a     9.25088
_cell_length_b     9.25088
_cell_length_c     9.25088
_cell_angle_alpha  33.26725
_cell_angle_beta   33.26725
_cell_angle_gamma  33.26725
_cell_volume       212.08540
_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 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.24718 0.24718 0.24718 1.00000
  Tm2 Tm 0.75282 0.75282 0.75282 1.00000
  Tl1 Tl 0.62438 0.62438 0.62438 1.00000
  Tl2 Tl 0.12519 0.12519 0.12519 1.00000
  Tl3 Tl 0.87481 0.87481 0.87481 1.00000
  Tl4 Tl 0.37562 0.37562 0.37562 1.00000
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