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TbNiPtO4

Alexandria ALEX

Alex-ID: agm005059986 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TbNiPtO4
Alex-ID
agm005059986
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
180.85
ų
Cell a
7.0572
Å
Cell b
6.1868
Å
Cell c
6.7274
Å
α angle
122.94
°
β angle
90.00
°
γ angle
124.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNiPtO4
Tb
2.00 · 14.3%
Ni
2.00 · 14.3%
Pt
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2986
eV/atom
Formation energy
-1.7521
eV/atom
Corrected total energy
-97.2041
eV
Raw total energy
-87.2578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
3.3674
Total magnetisation
3.7814
μB

Additional Information

Prototype ID

ABCD4_590_spg74

Decomposition

NiPt Tb2Pt2O7 NiO Tb2O3

Computed at

2022-08-01 02:56:13.194748

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: agm005059986).

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 agm005059986
data_agm005059986
_cell_length_a     7.05722
_cell_length_b     6.18678
_cell_length_c     6.72738
_cell_angle_alpha  122.93521
_cell_angle_beta   90.00000
_cell_angle_gamma  124.77447
_cell_volume       180.85216
_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
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.95100 0.90199 0.20100 1.00000
  Ni2 Ni 0.04900 0.09801 0.79900 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
  O1 O 0.80293 0.60586 0.74936 1.00000
  O2 O 0.26371 0.96246 0.23123 1.00000
  O3 O 0.69875 0.96246 0.23123 1.00000
  O4 O 0.80293 0.60586 0.35650 1.00000
  O5 O 0.19707 0.39414 0.64350 1.00000
  O6 O 0.73629 0.03754 0.76877 1.00000
  O7 O 0.30125 0.03754 0.76877 1.00000
  O8 O 0.19707 0.39414 0.25064 1.00000
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