Navigation

HEAS Data Platform · Materials Science Database

TbPm2YAs4

Alexandria ALEX

Alex-ID: agm033101035 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
TbPm2YAs4
Alex-ID
agm033101035
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
207.61
ų
Cell a
7.2528
Å
Cell b
7.2528
Å
Cell c
7.2528
Å
α angle
131.82
°
β angle
131.82
°
γ angle
70.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm2YAs4
Tb
1.00 · 12.5%
Pm
2.00 · 25.0%
Y
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-1.5295
eV/atom
Corrected total energy
-51.4305
eV
Raw total energy
-51.4305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
1.1025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

TbY3As4 Tb3YAs4 PmAs

Computed at

2025-07-01 16:21:44

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: agm033101035).

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 agm033101035
data_agm033101035
_cell_length_a     7.25277
_cell_length_b     7.25277
_cell_length_c     7.25277
_cell_angle_alpha  131.82107
_cell_angle_beta   131.82107
_cell_angle_gamma  70.51178
_cell_volume       207.60540
_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 0.00000 1.00000
  Pm1 Pm 0.75000 0.25000 0.50000 1.00000
  Pm2 Pm 0.25000 0.75000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.24984 0.24984 0.00000 1.00000
  As4 As 0.75016 0.75016 0.00000 1.00000
Get direct link