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TmNp2FeO8

Alexandria ALEX

Alex-ID: agm066089062 · Space group: P2/m (#10)

Basic Information

Formula
TmNp2FeO8
Alex-ID
agm066089062
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
164.75
ų
Cell a
4.8561
Å
Cell b
3.4989
Å
Cell c
9.6986
Å
α angle
90.00
°
β angle
91.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmNp2FeO8
Tm
1.00 · 8.3%
Np
2.00 · 16.7%
Fe
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-3.2682
eV/atom
Corrected total energy
-117.7000
eV
Raw total energy
-109.3487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
4.7392
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABC2D8_437_spg47

Decomposition

NpFeO4 TmNpO4

Computed at

2024-12-06 00:33:17

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: agm066089062).

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 agm066089062
data_agm066089062
_cell_length_a     4.85606
_cell_length_b     3.49892
_cell_length_c     9.69857
_cell_angle_alpha  90.00000
_cell_angle_beta   91.21110
_cell_angle_gamma  90.00000
_cell_volume       164.75114
_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
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.50604 0.50000 0.23820 1.00000
  Np2 Np 0.49396 0.50000 0.76180 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  O1 O 0.67744 0.00000 0.66059 1.00000
  O2 O 0.78844 0.50000 0.90261 1.00000
  O3 O 0.29791 0.00000 0.85071 1.00000
  O4 O 0.32256 0.00000 0.33941 1.00000
  O5 O 0.21156 0.50000 0.09739 1.00000
  O6 O 0.70209 0.00000 0.14929 1.00000
  O7 O 0.80128 0.50000 0.39294 1.00000
  O8 O 0.19872 0.50000 0.60706 1.00000
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