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Ta4Mo4W3

Alexandria ALEX

Alex-ID: agm005703594 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ta4Mo4W3
Alex-ID
agm005703594
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.38
ų
Cell a
2.8217
Å
Cell b
4.5235
Å
Cell c
14.5724
Å
α angle
98.93
°
β angle
93.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Mo4W3
Ta
4.00 · 36.4%
Mo
4.00 · 36.4%
W
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0694
eV/atom
Formation energy
-0.1067
eV/atom
Corrected total energy
-130.7683
eV
Raw total energy
-130.7683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
4.9032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_214_spg2

Decomposition

TaMoW2 Ta3Mo3W2

Computed at

2023-07-02 01:28:08.224662

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: agm005703594).

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 agm005703594
data_agm005703594
_cell_length_a     2.82174
_cell_length_b     4.52349
_cell_length_c     14.57236
_cell_angle_alpha  98.92760
_cell_angle_beta   93.61112
_cell_angle_gamma  90.00428
_cell_volume       183.37577
_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 0.71791 0.08997 0.17979 1.00000
  Ta2 Ta 0.19719 0.27346 0.54674 1.00000
  Ta3 Ta 0.80279 0.72657 0.45326 1.00000
  Ta4 Ta 0.28206 0.91006 0.82021 1.00000
  Mo1 Mo 0.35742 0.54498 0.09001 1.00000
  Mo2 Mo 0.64256 0.45505 0.90999 1.00000
  Mo3 Mo 0.55441 0.81955 0.63887 1.00000
  Mo4 Mo 0.44556 0.18047 0.36113 1.00000
  W1 W 0.10008 0.63545 0.27080 1.00000
  W2 W 0.89989 0.36458 0.72920 1.00000
  W3 W 0.99999 0.00001 0.00000 1.00000
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