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TbMn2H8Pt

Alexandria ALEX

Alex-ID: agm007431271 · Space group: P-1 (#2)

Basic Information

Formula
TbMn2H8Pt
Alex-ID
agm007431271
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
100.43
ų
Cell a
4.1696
Å
Cell b
4.7414
Å
Cell c
5.1046
Å
α angle
93.28
°
β angle
88.49
°
γ angle
85.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMn2H8Pt
Tb
1.00 · 8.3%
Mn
2.00 · 16.7%
H
8.00 · 66.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1478
eV/atom
Formation energy
-0.1865
eV/atom
Corrected total energy
-57.2152
eV
Raw total energy
-57.2152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
4.5374
Total magnetisation
3.9549
μB

Additional Information

Prototype ID

ABC2D8_162_spg2

Decomposition

TbH3Pt TbH5Pt MnH2

Computed at

2024-02-08 08:03:12

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: agm007431271).

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 agm007431271
data_agm007431271
_cell_length_a     4.16959
_cell_length_b     4.74144
_cell_length_c     5.10462
_cell_angle_alpha  93.27947
_cell_angle_beta   88.48510
_cell_angle_gamma  85.73911
_cell_volume       100.42607
_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 0.00000 0.50000 1.00000
  Mn1 Mn 0.95006 0.49060 0.74775 1.00000
  Mn2 Mn 0.04994 0.50940 0.25225 1.00000
  H1 H 0.01615 0.85965 0.32477 1.00000
  H2 H 0.77590 0.36647 0.03953 1.00000
  H3 H 0.29433 0.21889 0.14451 1.00000
  H4 H 0.98385 0.14035 0.67523 1.00000
  H5 H 0.22410 0.63353 0.96047 1.00000
  H6 H 0.70567 0.78111 0.85549 1.00000
  H7 H 0.27320 0.48814 0.52617 1.00000
  H8 H 0.72680 0.51186 0.47383 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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