HfCr3(AgSe4)2

Alexandria ALEX

Alex-ID: agm040201148 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula

HfCr3(AgSe4)2

Alex-ID

agm040201148

Elements

Sites

Space group

Pmma (#51)

Crystal system

orthorhombic

Volume

641.58

Å³

Cell a

7.6862

Cell b

7.6882

Cell c

10.8571

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

HfCr3(AgSe4)2

2.00 · 7.1%

6.00 · 21.4%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0162

eV/atom

Formation energy

-0.5974

eV/atom

Corrected total energy

-161.6293

Raw total energy

-161.6293

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0220

DOS at Fermi level

11.5306

Total magnetisation

16.4489

μB

Additional Information

Prototype ID

AB2C3D8_816_spg51

Decomposition

Cr2AgSe4 HfSe2 Ag

Computed at

2024-09-26 03:07:08.420329

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: agm040201148).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm040201148
data_agm040201148
_cell_length_a     7.68620
_cell_length_b     7.68821
_cell_length_c     10.85708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       641.57877
_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 0.25001 0.74604 1.00000
  Cr2 Cr 0.25000 0.25001 0.25396 1.00000
  Cr3 Cr 0.75000 0.74999 0.74604 1.00000
  Cr4 Cr 0.25000 0.74999 0.25396 1.00000
  Cr5 Cr 0.50000 0.50000 0.50000 1.00000
  Cr6 Cr 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.25000 0.50000 0.85657 1.00000
  Ag2 Ag 0.25000 0.00000 0.61566 1.00000
  Ag3 Ag 0.75000 0.50000 0.14343 1.00000
  Ag4 Ag 0.75000 0.00000 0.38434 1.00000
  Se1 Se 0.25000 0.28172 0.48512 1.00000
  Se2 Se 0.75000 0.24117 0.98660 1.00000
  Se3 Se 0.25000 0.75883 0.01340 1.00000
  Se4 Se 0.75000 0.71828 0.51488 1.00000
  Se5 Se 0.53351 0.50000 0.73212 1.00000
  Se6 Se 0.47206 0.00000 0.24695 1.00000
  Se7 Se 0.03351 0.50000 0.26788 1.00000
  Se8 Se 0.97206 0.00000 0.75305 1.00000
  Se9 Se 0.75000 0.75883 0.98660 1.00000
  Se10 Se 0.25000 0.71828 0.48512 1.00000
  Se11 Se 0.75000 0.28172 0.51488 1.00000
  Se12 Se 0.25000 0.24117 0.01340 1.00000
  Se13 Se 0.02794 0.00000 0.24695 1.00000
  Se14 Se 0.96649 0.50000 0.73212 1.00000
  Se15 Se 0.52794 0.00000 0.75305 1.00000
  Se16 Se 0.46649 0.50000 0.26788 1.00000

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