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HoEr(TmAs2)2

Alexandria ALEX

Alex-ID: agm017146928 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
HoEr(TmAs2)2
Alex-ID
agm017146928
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
191.71
ų
Cell a
7.0628
Å
Cell b
7.0628
Å
Cell c
7.0628
Å
α angle
131.82
°
β angle
131.82
°
γ angle
70.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr(TmAs2)2
Ho
1.00 · 12.5%
Er
1.00 · 12.5%
Tm
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.5142
eV/atom
Corrected total energy
-48.7958
eV
Raw total energy
-48.7958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
1.2229
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_934_spg1

Decomposition

ErTm3As4 Ho3ErAs4

Computed at

2025-02-26 16:32:53

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: agm017146928).

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 agm017146928
data_agm017146928
_cell_length_a     7.06275
_cell_length_b     7.06275
_cell_length_c     7.06275
_cell_angle_alpha  131.82110
_cell_angle_beta   131.82110
_cell_angle_gamma  70.51173
_cell_volume       191.71135
_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
  Ho1 Ho 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.25000 0.75000 0.50000 1.00000
  As1 As 0.25050 0.25050 0.00000 1.00000
  As2 As 0.74950 0.74950 0.00000 1.00000
  As3 As 0.00096 0.50096 0.50000 1.00000
  As4 As 0.49904 0.99904 0.50000 1.00000
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