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TiCdW

Alexandria ALEX

Alex-ID: agm005667539 · Space group: P2_1/m (#11)

Basic Information

Formula
TiCdW
Alex-ID
agm005667539
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
107.86
ų
Cell a
4.3008
Å
Cell b
2.8842
Å
Cell c
8.8470
Å
α angle
100.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCdW
Ti
2.00 · 33.3%
Cd
2.00 · 33.3%
W
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1560
eV/atom
Formation energy
0.0877
eV/atom
Corrected total energy
-43.0171
eV
Raw total energy
-43.0171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
4.2069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_684_spg38

Decomposition

TiCd Cd TiW4

Computed at

2023-06-18 14:05:12.298841

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: agm005667539).

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 agm005667539
data_agm005667539
_cell_length_a     4.30081
_cell_length_b     2.88422
_cell_length_c     8.84701
_cell_angle_alpha  100.61783
_cell_angle_beta   90.00323
_cell_angle_gamma  90.00240
_cell_volume       107.86365
_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
  Ti1 Ti 0.76811 0.44026 0.85143 1.00000
  Ti2 Ti 0.26802 0.61080 0.29937 1.00000
  Cd1 Cd 0.26800 0.83358 0.66651 1.00000
  Cd2 Cd 0.76797 0.21935 0.48431 1.00000
  W1 W 0.26815 0.13323 0.00614 1.00000
  W2 W 0.76815 0.91731 0.14468 1.00000
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