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Hf4CdIn3

Alexandria ALEX

Alex-ID: agm003556367 · Space group: Pmna (#53)

Alexandria Database API

Basic Information

Formula
Hf4CdIn3
Alex-ID
agm003556367
Elements
3
Sites
16
Space group
Pmna (#53)
Crystal system
orthorhombic
Volume
350.66
ų
Cell a
6.3577
Å
Cell b
6.2764
Å
Cell c
8.7878
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4CdIn3
Hf
8.00 · 50.0%
Cd
2.00 · 12.5%
In
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-0.0577
eV/atom
Corrected total energy
-99.0160
eV
Raw total energy
-99.0160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_360_spg31

Decomposition

Hf2CdIn3 Cd Hf2In

Computed at

2022-03-22 09:10:26.303569

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: agm003556367).

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 agm003556367
data_agm003556367
_cell_length_a     6.35769
_cell_length_b     6.27635
_cell_length_c     8.78783
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.66162
_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
  Hf1 Hf 0.31428 0.99992 0.00000 1.00000
  Hf2 Hf 0.31454 0.50017 0.00000 1.00000
  Hf3 Hf 0.06438 0.24392 0.24989 1.00000
  Hf4 Hf 0.56438 0.75608 0.25011 1.00000
  Hf5 Hf 0.81454 0.49983 0.50000 1.00000
  Hf6 Hf 0.81428 0.00008 0.50000 1.00000
  Hf7 Hf 0.56438 0.75608 0.74989 1.00000
  Hf8 Hf 0.06438 0.24392 0.75011 1.00000
  Cd1 Cd 0.81459 0.50022 0.00000 1.00000
  Cd2 Cd 0.31459 0.49978 0.50000 1.00000
  In1 In 0.81428 0.00001 0.00000 1.00000
  In2 In 0.06441 0.74352 0.25005 1.00000
  In3 In 0.56441 0.25648 0.24995 1.00000
  In4 In 0.31428 0.99999 0.50000 1.00000
  In5 In 0.56441 0.25648 0.75005 1.00000
  In6 In 0.06441 0.74352 0.74995 1.00000
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