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Er(HfAs2)2

Alexandria ALEX

Alex-ID: agm003454635 · Space group: Cmcm (#63)

Basic Information

Formula
Er(HfAs2)2
Alex-ID
agm003454635
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
315.51
ų
Cell a
3.8396
Å
Cell b
6.6359
Å
Cell c
12.9363
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(HfAs2)2
Er
2.00 · 14.3%
Hf
4.00 · 28.6%
As
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1596
eV/atom
Formation energy
-0.8878
eV/atom
Corrected total energy
-98.5645
eV
Raw total energy
-98.5645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Er5HfAs6 HfAs2 HfAs

Computed at

2022-02-16 01:44:24.121229

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: agm003454635).

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 agm003454635
data_agm003454635
_cell_length_a     3.83956
_cell_length_b     6.63594
_cell_length_c     12.93627
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.81605
_cell_volume       315.50971
_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
  Er1 Er 0.61187 0.22374 0.75000 1.00000
  Er2 Er 0.38813 0.77626 0.25000 1.00000
  Hf1 Hf 0.13451 0.26903 0.43969 1.00000
  Hf2 Hf 0.86549 0.73097 0.93969 1.00000
  Hf3 Hf 0.13451 0.26903 0.06031 1.00000
  Hf4 Hf 0.86549 0.73097 0.56031 1.00000
  As1 As 0.76678 0.53355 0.12683 1.00000
  As2 As 0.76678 0.53355 0.37317 1.00000
  As3 As 0.23322 0.46645 0.87317 1.00000
  As4 As 0.23322 0.46645 0.62683 1.00000
  As5 As 0.94333 0.88665 0.75000 1.00000
  As6 As 0.05667 0.11335 0.25000 1.00000
  As7 As 0.50000 0.00000 0.00000 1.00000
  As8 As 0.50000 0.00000 0.50000 1.00000
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