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Ta5Mo2W5

Alexandria ALEX

Alex-ID: agm005662706 · Space group: C2/m (#12)

Basic Information

Formula
Ta5Mo2W5
Alex-ID
agm005662706
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.75
ų
Cell a
4.5527
Å
Cell b
5.3539
Å
Cell c
9.5738
Å
α angle
74.89
°
β angle
76.24
°
γ angle
64.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5Mo2W5
Ta
5.00 · 41.7%
Mo
2.00 · 16.7%
W
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.1221
eV/atom
Corrected total energy
-147.1561
eV
Raw total energy
-147.1561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_47_spg12

Decomposition

Ta4Mo2W3 Ta4MoW5 Ta3Mo3W2

Computed at

2023-06-19 03:13:33.974792

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: agm005662706).

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 agm005662706
data_agm005662706
_cell_length_a     4.55273
_cell_length_b     5.35394
_cell_length_c     9.57376
_cell_angle_alpha  74.89359
_cell_angle_beta   76.24498
_cell_angle_gamma  64.83823
_cell_volume       201.75449
_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 0.83657 0.82470 0.50216 1.00000
  Ta2 Ta 0.25382 0.74241 0.74995 1.00000
  Ta3 Ta 0.74618 0.25759 0.25005 1.00000
  Ta4 Ta 0.16343 0.17530 0.49784 1.00000
  Ta5 Ta 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.91785 0.41090 0.75340 1.00000
  Mo2 Mo 0.08215 0.58910 0.24660 1.00000
  W1 W 0.50000 0.50000 0.50000 1.00000
  W2 W 0.33082 0.33402 0.00434 1.00000
  W3 W 0.42003 0.91202 0.24791 1.00000
  W4 W 0.57997 0.08798 0.75209 1.00000
  W5 W 0.66918 0.66598 0.99566 1.00000
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