Navigation

HEAS Data Platform · Materials Science Database

TbDyYHoAs4

Alexandria ALEX

Alex-ID: agm106945068 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
TbDyYHoAs4
Alex-ID
agm106945068
Elements
5
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
197.86
ų
Cell a
7.1356
Å
Cell b
4.1212
Å
Cell c
7.1356
Å
α angle
90.00
°
β angle
109.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDyYHoAs4
Tb
1.00 · 12.5%
Dy
1.00 · 12.5%
Y
1.00 · 12.5%
Ho
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.5411
eV/atom
Corrected total energy
-51.2045
eV
Raw total energy
-51.2045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
0.9970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE4_70_spg10

Decomposition

DyY3As4 DyHo3As4 Tb3YAs4 Dy3YAs4

Computed at

2025-06-30 15:06:01

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: agm106945068).

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 agm106945068
data_agm106945068
_cell_length_a     7.13558
_cell_length_b     4.12116
_cell_length_c     7.13559
_cell_angle_alpha  90.00000
_cell_angle_beta   109.45242
_cell_angle_gamma  90.00000
_cell_volume       197.85753
_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
  Tb1 Tb 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  As1 As 0.74966 0.50000 0.25131 1.00000
  As2 As 0.25034 0.50000 0.74869 1.00000
  As3 As 0.74860 0.00000 0.74823 1.00000
  As4 As 0.25140 0.00000 0.25177 1.00000
Get direct link