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HfCrCuSe4

Alexandria ALEX

Alex-ID: agm005237187 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
HfCrCuSe4
Alex-ID
agm005237187
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
307.73
ų
Cell a
7.5708
Å
Cell b
7.5708
Å
Cell c
7.5708
Å
α angle
120.23
°
β angle
119.38
°
γ angle
90.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCrCuSe4
Hf
2.00 · 14.3%
Cr
2.00 · 14.3%
Cu
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-0.7831
eV/atom
Corrected total energy
-86.3620
eV
Raw total energy
-86.3620
eV

Electronic Structure

Indirect band gap
0.0487
eV
Direct band gap
0.0487
eV
DOS at Fermi level
0.4651
Total magnetisation
5.9824
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Cr2CuSe4 HfSe2 Cu

Computed at

2023-05-06 15:14:55.115130

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: agm005237187).

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 agm005237187
data_agm005237187
_cell_length_a     7.57080
_cell_length_b     7.57080
_cell_length_c     7.57080
_cell_angle_alpha  120.22835
_cell_angle_beta   119.37792
_cell_angle_gamma  90.34289
_cell_volume       307.72541
_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 0.50000 0.50000 1.00000
  Hf2 Hf 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.87075 0.12075 0.75000 1.00000
  Cu2 Cu 0.12925 0.87925 0.25000 1.00000
  Se1 Se 0.75543 0.25792 0.49752 1.00000
  Se2 Se 0.26040 0.25792 0.00248 1.00000
  Se3 Se 0.74998 0.27006 0.02008 1.00000
  Se4 Se 0.74998 0.72990 0.47992 1.00000
  Se5 Se 0.24457 0.74208 0.50248 1.00000
  Se6 Se 0.73960 0.74208 0.99752 1.00000
  Se7 Se 0.25002 0.72994 0.97992 1.00000
  Se8 Se 0.25002 0.27010 0.52008 1.00000
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