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Nb2TlMo2

Alexandria ALEX

Alex-ID: agm002936498 · Space group: I4/mmm (#139)

Basic Information

Formula
Nb2TlMo2
Alex-ID
agm002936498
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
103.77
ų
Cell a
4.1681
Å
Cell b
4.1681
Å
Cell c
6.6603
Å
α angle
71.77
°
β angle
71.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2TlMo2
Tl
1.00 · 20.0%
Mo
2.00 · 40.0%
Nb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.9171
eV/atom
Formation energy
0.8029
eV/atom
Corrected total energy
-40.1533
eV
Raw total energy
-40.1533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0954
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Tl NbMo

Computed at

2016-12-11 01:51:56

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: agm002936498).

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 agm002936498
data_agm002936498
_cell_length_a     4.16814
_cell_length_b     4.16814
_cell_length_c     6.66033
_cell_angle_alpha  71.76543
_cell_angle_beta   71.76543
_cell_angle_gamma  90.00000
_cell_volume       103.76627
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.75000 0.25000 0.50000 1.00000
  Mo2 Mo 0.25000 0.75000 0.50000 1.00000
  Nb1 Nb 0.38353 0.38353 0.23295 1.00000
  Nb2 Nb 0.61647 0.61647 0.76705 1.00000
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