Navigation

HEAS Data Platform · Materials Science Database

TbMn(H4Pd)2

Alexandria ALEX

Alex-ID: agm007306728 · Space group: P-1 (#2)

Basic Information

Formula
TbMn(H4Pd)2
Alex-ID
agm007306728
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
106.55
ų
Cell a
4.2269
Å
Cell b
4.5492
Å
Cell c
6.1857
Å
α angle
83.65
°
β angle
84.84
°
γ angle
64.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMn(H4Pd)2
Tb
1.00 · 8.3%
Mn
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1276
eV/atom
Formation energy
-0.2045
eV/atom
Corrected total energy
-52.5590
eV
Raw total energy
-52.5590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
3.1479
Total magnetisation
2.7936
μB

Additional Information

Prototype ID

ABC2D8_1_spg5

Decomposition

MnH2 H4Pd TbH4Pd3 TbH3

Computed at

2025-05-28 05:09:20

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: agm007306728).

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 agm007306728
data_agm007306728
_cell_length_a     4.22692
_cell_length_b     4.54923
_cell_length_c     6.18571
_cell_angle_alpha  83.64716
_cell_angle_beta   84.83930
_cell_angle_gamma  64.46758
_cell_volume       106.55273
_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 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.93275 0.75536 0.21637 1.00000
  H2 H 0.75529 0.38649 0.10699 1.00000
  H3 H 0.29779 0.00765 0.16747 1.00000
  H4 H 0.06725 0.24464 0.78363 1.00000
  H5 H 0.24471 0.61351 0.89301 1.00000
  H6 H 0.70221 0.99235 0.83253 1.00000
  H7 H 0.62905 0.70220 0.54132 1.00000
  H8 H 0.37095 0.29780 0.45868 1.00000
  Pd1 Pd 0.66494 0.61075 0.81354 1.00000
  Pd2 Pd 0.33506 0.38925 0.18646 1.00000
Get direct link