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Ta25Se48

Alexandria ALEX

Alex-ID: agm007756718 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Ta25Se48
Alex-ID
agm007756718
Elements
2
Sites
73
Space group
Cm (#8)
Crystal system
monoclinic
Volume
1,680.47
ų
Cell a
13.0218
Å
Cell b
13.0218
Å
Cell c
12.0518
Å
α angle
71.94
°
β angle
71.94
°
γ angle
106.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta25Se48
Ta
25.00 · 34.2%
Se
48.00 · 65.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8131
eV/atom
Corrected total energy
-523.2246
eV
Raw total energy
-523.2246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
50.3981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A25B48_0_spg8

Decomposition

Ta25Se48

Computed at

2024-10-02 10:23:10.007485

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: agm007756718).

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 agm007756718
data_agm007756718
_cell_length_a     13.02176
_cell_length_b     13.02176
_cell_length_c     12.05182
_cell_angle_alpha  71.94282
_cell_angle_beta   71.94282
_cell_angle_gamma  106.21557
_cell_volume       1680.46588
_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
  Ta1 Ta 0.99387 0.65630 0.01180 1.00000
  Ta2 Ta 0.50500 0.16920 0.50287 1.00000
  Ta3 Ta 0.07931 0.58186 0.75135 1.00000
  Ta4 Ta 0.65630 0.99387 0.01180 1.00000
  Ta5 Ta 0.58299 0.08301 0.24668 1.00000
  Ta6 Ta 0.08301 0.58299 0.24668 1.00000
  Ta7 Ta 0.27201 0.43266 0.23631 1.00000
  Ta8 Ta 0.16920 0.50500 0.50287 1.00000
  Ta9 Ta 0.66439 0.99171 0.50724 1.00000
  Ta10 Ta 0.82379 0.82379 0.50943 1.00000
  Ta11 Ta 0.58186 0.07931 0.75135 1.00000
  Ta12 Ta 0.74067 0.90343 0.74987 1.00000
  Ta13 Ta 0.25389 0.42499 0.73902 1.00000
  Ta14 Ta 0.42499 0.25389 0.73902 1.00000
  Ta15 Ta 0.16828 0.50443 0.00062 1.00000
  Ta16 Ta 0.34062 0.34062 0.99760 1.00000
  Ta17 Ta 0.81845 0.81845 0.01147 1.00000
  Ta18 Ta 0.73850 0.90773 0.25407 1.00000
  Ta19 Ta 0.90773 0.73850 0.25407 1.00000
  Ta20 Ta 0.55986 0.55986 0.18229 1.00000
  Ta21 Ta 0.43266 0.27201 0.23631 1.00000
  Ta22 Ta 0.35240 0.35240 0.48431 1.00000
  Ta23 Ta 0.90343 0.74067 0.74987 1.00000
  Ta24 Ta 0.50443 0.16828 0.00062 1.00000
  Ta25 Ta 0.99171 0.66439 0.50724 1.00000
  Se1 Se 0.11723 0.78987 0.58792 1.00000
  Se2 Se 0.86923 0.53197 0.75573 1.00000
  Se3 Se 0.70912 0.20185 0.83475 1.00000
  Se4 Se 0.63543 0.29574 0.07715 1.00000
  Se5 Se 0.45253 0.95884 0.00251 1.00000
  Se6 Se 0.37724 0.05535 0.24883 1.00000
  Se7 Se 0.29574 0.63543 0.07715 1.00000
  Se8 Se 0.11784 0.79012 0.08533 1.00000
  Se9 Se 0.20043 0.70975 0.33557 1.00000
  Se10 Se 0.05535 0.37724 0.24883 1.00000
  Se11 Se 0.87019 0.52938 0.25917 1.00000
  Se12 Se 0.96264 0.45806 0.49906 1.00000
  Se13 Se 0.86829 0.03128 0.33550 1.00000
  Se14 Se 0.70975 0.20043 0.33557 1.00000
  Se15 Se 0.63441 0.29149 0.58346 1.00000
  Se16 Se 0.78987 0.11723 0.58792 1.00000
  Se17 Se 0.61637 0.78513 0.50451 1.00000
  Se18 Se 0.45806 0.96264 0.49906 1.00000
  Se19 Se 0.53197 0.86923 0.75573 1.00000
  Se20 Se 0.37357 0.04239 0.74929 1.00000
  Se21 Se 0.29149 0.63441 0.58346 1.00000
  Se22 Se 0.20185 0.70912 0.83475 1.00000
  Se23 Se 0.37519 0.54601 0.82795 1.00000
  Se24 Se 0.04239 0.37357 0.74929 1.00000
  Se25 Se 0.21955 0.21955 0.73633 1.00000
  Se26 Se 0.95884 0.45253 0.00251 1.00000
  Se27 Se 0.13396 0.29774 0.99344 1.00000
  Se28 Se 0.85927 0.02382 0.84269 1.00000
  Se29 Se 0.94549 0.94549 0.08891 1.00000
  Se30 Se 0.79012 0.11784 0.08533 1.00000
  Se31 Se 0.61068 0.78059 0.00823 1.00000
  Se32 Se 0.52938 0.87019 0.25917 1.00000
  Se33 Se 0.69257 0.69257 0.26360 1.00000
  Se34 Se 0.38073 0.56626 0.33082 1.00000
  Se35 Se 0.56626 0.38073 0.33082 1.00000
  Se36 Se 0.46751 0.46751 0.58094 1.00000
  Se37 Se 0.22039 0.22039 0.24633 1.00000
  Se38 Se 0.14307 0.30515 0.48687 1.00000
  Se39 Se 0.30515 0.14307 0.48687 1.00000
  Se40 Se 0.95126 0.95126 0.58692 1.00000
  Se41 Se 0.02382 0.85927 0.84269 1.00000
  Se42 Se 0.69445 0.69445 0.75614 1.00000
  Se43 Se 0.78059 0.61068 0.00823 1.00000
  Se44 Se 0.54601 0.37519 0.82795 1.00000
  Se45 Se 0.47900 0.47900 0.05042 1.00000
  Se46 Se 0.29774 0.13396 0.99344 1.00000
  Se47 Se 0.03128 0.86829 0.33550 1.00000
  Se48 Se 0.78513 0.61637 0.50451 1.00000
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