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HfCr3(CuSe4)2

Alexandria ALEX

Alex-ID: agm040244022 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
HfCr3(CuSe4)2
Alex-ID
agm040244022
Elements
4
Sites
28
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
589.28
ų
Cell a
7.4439
Å
Cell b
7.5049
Å
Cell c
10.5481
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCr3(CuSe4)2
Hf
2.00 · 7.1%
Cr
6.00 · 21.4%
Cu
4.00 · 14.3%
Se
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-0.6277
eV/atom
Corrected total energy
-167.7135
eV
Raw total energy
-167.7135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
9.8930
Total magnetisation
16.3614
μB

Additional Information

Prototype ID

AB2C3D8_816_spg51

Decomposition

Cr2CuSe4 HfSe2 Cu

Computed at

2024-09-26 03:10:57.473396

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: agm040244022).

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 agm040244022
data_agm040244022
_cell_length_a     7.44393
_cell_length_b     7.50493
_cell_length_c     10.54811
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       589.28297
_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 0.50000 0.00000 0.00000 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.75000 0.24898 0.74765 1.00000
  Cr2 Cr 0.25000 0.24898 0.25235 1.00000
  Cr3 Cr 0.75000 0.75102 0.74765 1.00000
  Cr4 Cr 0.25000 0.75102 0.25235 1.00000
  Cr5 Cr 0.50000 0.50000 0.50000 1.00000
  Cr6 Cr 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.25000 0.50000 0.85912 1.00000
  Cu2 Cu 0.25000 0.00000 0.61366 1.00000
  Cu3 Cu 0.75000 0.50000 0.14088 1.00000
  Cu4 Cu 0.75000 0.00000 0.38634 1.00000
  Se1 Se 0.25000 0.26908 0.49031 1.00000
  Se2 Se 0.75000 0.25258 0.99357 1.00000
  Se3 Se 0.25000 0.74742 0.00643 1.00000
  Se4 Se 0.75000 0.73092 0.50969 1.00000
  Se5 Se 0.52060 0.50000 0.73867 1.00000
  Se6 Se 0.48482 0.00000 0.25351 1.00000
  Se7 Se 0.02060 0.50000 0.26133 1.00000
  Se8 Se 0.98482 0.00000 0.74649 1.00000
  Se9 Se 0.75000 0.74742 0.99357 1.00000
  Se10 Se 0.25000 0.73092 0.49031 1.00000
  Se11 Se 0.75000 0.26908 0.50969 1.00000
  Se12 Se 0.25000 0.25258 0.00643 1.00000
  Se13 Se 0.01518 0.00000 0.25351 1.00000
  Se14 Se 0.97940 0.50000 0.73867 1.00000
  Se15 Se 0.51518 0.00000 0.74649 1.00000
  Se16 Se 0.47940 0.50000 0.26133 1.00000
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