Navigation

HEAS Data Platform · Materials Science Database

TbY2(HoP2)3

Alexandria ALEX

Alex-ID: agm044102159 · Space group: C2/m (#12)

Basic Information

Formula
TbY2(HoP2)3
Alex-ID
agm044102159
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.20
ų
Cell a
6.9324
Å
Cell b
6.9324
Å
Cell c
6.9348
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2(HoP2)3
Tb
1.00 · 8.3%
Y
2.00 · 16.7%
Ho
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.6184
eV/atom
Corrected total energy
-83.1746
eV
Raw total energy
-83.1746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4390
eV
DOS at Fermi level
1.7017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_570_spg8

Decomposition

YHo3P4 TbY3P4 Tb3YP4

Computed at

2025-01-19 03:32:47

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: agm044102159).

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 agm044102159
data_agm044102159
_cell_length_a     6.93235
_cell_length_b     6.93235
_cell_length_c     6.93478
_cell_angle_alpha  80.41495
_cell_angle_beta   99.58505
_cell_angle_gamma  60.01713
_cell_volume       272.19973
_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 0.00000 0.00000 1.00000
  Y1 Y 0.33335 0.33335 0.00000 1.00000
  Y2 Y 0.66665 0.66665 0.00000 1.00000
  Ho1 Ho 0.16663 0.16663 0.50000 1.00000
  Ho2 Ho 0.83337 0.83337 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  P1 P 0.41768 0.91599 0.25208 1.00000
  P2 P 0.24963 0.75037 0.74796 1.00000
  P3 P 0.58232 0.08401 0.74792 1.00000
  P4 P 0.08401 0.58232 0.25208 1.00000
  P5 P 0.75037 0.24963 0.25204 1.00000
  P6 P 0.91599 0.41768 0.74792 1.00000
Get direct link