Navigation

HEAS Data Platform · Materials Science Database

TbDy3(ErP3)2

Alexandria ALEX

Alex-ID: agm036626413 · Space group: C2/m (#12)

Basic Information

Formula
TbDy3(ErP3)2
Alex-ID
agm036626413
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.94
ų
Cell a
8.9358
Å
Cell b
8.9358
Å
Cell c
7.9951
Å
α angle
77.08
°
β angle
77.08
°
γ angle
25.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy3(ErP3)2
Tb
1.00 · 8.3%
Dy
3.00 · 25.0%
Er
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.6129
eV/atom
Corrected total energy
-79.3838
eV
Raw total energy
-79.3838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
1.2753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_562_spg12

Decomposition

TbDy3P4 DyEr3P4 Tb3DyP4

Computed at

2024-11-12 09:19:18.937422

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: agm036626413).

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 agm036626413
data_agm036626413
_cell_length_a     8.93583
_cell_length_b     8.93583
_cell_length_c     7.99510
_cell_angle_alpha  77.07750
_cell_angle_beta   77.07750
_cell_angle_gamma  25.85177
_cell_volume       270.94449
_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 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.16670 0.16670 0.16681 1.00000
  Dy3 Dy 0.83330 0.83330 0.83319 1.00000
  Er1 Er 0.83317 0.83317 0.33342 1.00000
  Er2 Er 0.16683 0.16683 0.66658 1.00000
  P1 P 0.66756 0.66756 0.41791 1.00000
  P2 P 0.66676 0.66676 0.91509 1.00000
  P3 P 0.33244 0.33244 0.58209 1.00000
  P4 P 0.00058 0.00058 0.75054 1.00000
  P5 P 0.99942 0.99942 0.24946 1.00000
  P6 P 0.33324 0.33324 0.08491 1.00000
Get direct link