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Cr3TcW2

Alexandria ALEX

Alex-ID: agm005809045 · Space group: C2/m (#12)

Basic Information

Formula
Cr3TcW2
Alex-ID
agm005809045
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.94
ų
Cell a
4.2512
Å
Cell b
6.7358
Å
Cell c
7.3909
Å
α angle
122.77
°
β angle
90.00
°
γ angle
108.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3TcW2
Cr
6.00 · 50.0%
Tc
2.00 · 16.7%
W
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
0.0818
eV/atom
Corrected total energy
-129.3028
eV
Raw total energy
-129.3028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
10.0140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1032_spg12

Decomposition

Cr Tc W

Computed at

2023-08-17 12:15:13.245161

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: agm005809045).

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 agm005809045
data_agm005809045
_cell_length_a     4.25117
_cell_length_b     6.73579
_cell_length_c     7.39091
_cell_angle_alpha  122.77225
_cell_angle_beta   90.00000
_cell_angle_gamma  108.39497
_cell_volume       164.94420
_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
  Cr1 Cr 0.28998 0.57996 0.61534 1.00000
  Cr2 Cr 0.95634 0.91269 0.61598 1.00000
  Cr3 Cr 0.62339 0.24678 0.61732 1.00000
  Cr4 Cr 0.37661 0.75322 0.38268 1.00000
  Cr5 Cr 0.04366 0.08731 0.38402 1.00000
  Cr6 Cr 0.71002 0.42004 0.38466 1.00000
  Tc1 Tc 0.86800 0.73601 0.85698 1.00000
  Tc2 Tc 0.13200 0.26399 0.14302 1.00000
  W1 W 0.53614 0.07229 0.86141 1.00000
  W2 W 0.46386 0.92771 0.13859 1.00000
  W3 W 0.79697 0.59394 0.13936 1.00000
  W4 W 0.20303 0.40606 0.86064 1.00000
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