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HoEr2TmAs4

Alexandria ALEX

Alex-ID: agm014103307 · Space group: I-4m2 (#119)

Basic Information

Formula
HoEr2TmAs4
Alex-ID
agm014103307
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
192.38
ų
Cell a
7.0708
Å
Cell b
7.0708
Å
Cell c
7.0708
Å
α angle
131.82
°
β angle
131.82
°
γ angle
70.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr2TmAs4
Ho
1.00 · 12.5%
Er
2.00 · 25.0%
Tm
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.5178
eV/atom
Corrected total energy
-48.9166
eV
Raw total energy
-48.9166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
1.2197
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC2D4_707_spg71

Decomposition

ErTmAs2 HoErAs2

Computed at

2025-03-09 10:31:14

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: agm014103307).

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 agm014103307
data_agm014103307
_cell_length_a     7.07083
_cell_length_b     7.07083
_cell_length_c     7.07083
_cell_angle_alpha  131.82018
_cell_angle_beta   131.82018
_cell_angle_gamma  70.51318
_cell_volume       192.37515
_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 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.75000 0.25000 0.50000 1.00000
  As1 As 0.99947 0.49947 0.50000 1.00000
  As2 As 0.50053 0.00053 0.50000 1.00000
  As3 As 0.75048 0.75048 0.00000 1.00000
  As4 As 0.24952 0.24952 0.00000 1.00000
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