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ErTm3(HfAs3)2

Alexandria ALEX

Alex-ID: agm033207484 · Space group: C2/m (#12)

Basic Information

Formula
ErTm3(HfAs3)2
Alex-ID
agm033207484
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.92
ų
Cell a
8.8877
Å
Cell b
8.8877
Å
Cell c
7.9805
Å
α angle
76.82
°
β angle
103.18
°
γ angle
154.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm3(HfAs3)2
Er
1.00 · 8.3%
Tm
3.00 · 25.0%
Hf
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-1.3329
eV/atom
Corrected total energy
-81.7756
eV
Raw total energy
-81.7756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
2.7920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

ErTm3As4 HfAs

Computed at

2025-03-02 06:33:52

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: agm033207484).

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 agm033207484
data_agm033207484
_cell_length_a     8.88771
_cell_length_b     8.88771
_cell_length_c     7.98046
_cell_angle_alpha  76.82350
_cell_angle_beta   103.17650
_cell_angle_gamma  154.18321
_cell_volume       266.91820
_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 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.83515 0.16485 0.16729 1.00000
  Tm3 Tm 0.16485 0.83515 0.83271 1.00000
  Hf1 Hf 0.83250 0.16750 0.66543 1.00000
  Hf2 Hf 0.16750 0.83250 0.33457 1.00000
  As1 As 0.33190 0.66810 0.90570 1.00000
  As2 As 0.66965 0.33035 0.57616 1.00000
  As3 As 0.66810 0.33190 0.09430 1.00000
  As4 As 0.00452 0.99548 0.25352 1.00000
  As5 As 0.99548 0.00452 0.74648 1.00000
  As6 As 0.33035 0.66965 0.42384 1.00000
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