Navigation

HEAS Data Platform · Materials Science Database

YHf2ReC4

Alexandria ALEX

Alex-ID: agm004776935 · Space group: Cmcm (#63)

Basic Information

Formula
YHf2ReC4
Alex-ID
agm004776935
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
221.72
ų
Cell a
3.3095
Å
Cell b
6.0226
Å
Cell c
11.5691
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHf2ReC4
Y
2.00 · 12.5%
Hf
4.00 · 25.0%
Re
2.00 · 12.5%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2450
eV/atom
Formation energy
-0.3685
eV/atom
Corrected total energy
-157.3226
eV
Raw total energy
-157.3226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
5.3971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

Y2Re2C3 HfC C

Computed at

2022-07-13 11:39:57.183913

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: agm004776935).

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 agm004776935
data_agm004776935
_cell_length_a     3.30954
_cell_length_b     6.02257
_cell_length_c     11.56914
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.94780
_cell_volume       221.72000
_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
  Y1 Y 0.10305 0.20609 0.75000 1.00000
  Y2 Y 0.89695 0.79391 0.25000 1.00000
  Hf1 Hf 0.37007 0.74015 0.53775 1.00000
  Hf2 Hf 0.62993 0.25985 0.03775 1.00000
  Hf3 Hf 0.62993 0.25985 0.46225 1.00000
  Hf4 Hf 0.37007 0.74015 0.96225 1.00000
  Re1 Re 0.83975 0.67950 0.75000 1.00000
  Re2 Re 0.16025 0.32050 0.25000 1.00000
  C1 C 0.26182 0.52365 0.11756 1.00000
  C2 C 0.73818 0.47635 0.61756 1.00000
  C3 C 0.73818 0.47635 0.88244 1.00000
  C4 C 0.26182 0.52365 0.38244 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
  C6 C 0.00000 0.00000 0.00000 1.00000
  C7 C 0.44042 0.88085 0.75000 1.00000
  C8 C 0.55958 0.11915 0.25000 1.00000
Get direct link