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TcPW

Alexandria ALEX

Alex-ID: agm005703338 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
TcPW
Alex-ID
agm005703338
Elements
3
Sites
24
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
346.50
ų
Cell a
7.0955
Å
Cell b
5.0813
Å
Cell c
9.6103
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcPW
Tc
8.00 · 33.3%
P
8.00 · 33.3%
W
8.00 · 33.3%

Energy & Stability

Energy above hull
0.1875
eV/atom
Formation energy
-0.1917
eV/atom
Corrected total energy
-234.4320
eV
Raw total energy
-234.4320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0441
eV
DOS at Fermi level
9.6669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11079_spg64

Decomposition

TcP W

Computed at

2023-06-18 07:04:45.140685

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: agm005703338).

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 agm005703338
data_agm005703338
_cell_length_a     7.09554
_cell_length_b     5.08133
_cell_length_c     9.61029
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       346.49658
_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
  Tc1 Tc 0.62065 0.49989 0.38288 1.00000
  Tc2 Tc 0.12065 0.00011 0.61712 1.00000
  Tc3 Tc 0.37935 0.99989 0.11712 1.00000
  Tc4 Tc 0.87935 0.50011 0.88288 1.00000
  Tc5 Tc 0.37935 0.50011 0.61712 1.00000
  Tc6 Tc 0.87935 0.99989 0.38288 1.00000
  Tc7 Tc 0.62065 0.00011 0.88288 1.00000
  Tc8 Tc 0.12065 0.49989 0.11712 1.00000
  P1 P 0.55397 0.99946 0.34381 1.00000
  P2 P 0.05397 0.50054 0.65619 1.00000
  P3 P 0.44603 0.49946 0.15619 1.00000
  P4 P 0.94603 0.00054 0.84381 1.00000
  P5 P 0.44603 0.00054 0.65619 1.00000
  P6 P 0.94603 0.49946 0.34381 1.00000
  P7 P 0.55397 0.50054 0.84381 1.00000
  P8 P 0.05397 0.99946 0.15619 1.00000
  W1 W 0.25010 0.24978 0.36926 1.00000
  W2 W 0.75010 0.25022 0.63074 1.00000
  W3 W 0.74990 0.74978 0.13074 1.00000
  W4 W 0.24990 0.75022 0.86926 1.00000
  W5 W 0.74990 0.75022 0.63074 1.00000
  W6 W 0.24990 0.74978 0.36926 1.00000
  W7 W 0.25010 0.25022 0.86926 1.00000
  W8 W 0.75010 0.24978 0.13074 1.00000
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