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TbCe2NpP4

Alexandria ALEX

Alex-ID: agm034911243 · Space group: Imma (#74)

Basic Information

Formula
TbCe2NpP4
Alex-ID
agm034911243
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
373.05
ų
Cell a
8.0801
Å
Cell b
8.0801
Å
Cell c
8.0801
Å
α angle
120.03
°
β angle
119.96
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2NpP4
Tb
2.00 · 12.5%
Ce
4.00 · 25.0%
Np
2.00 · 12.5%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-1.3660
eV/atom
Corrected total energy
-124.0163
eV
Raw total energy
-124.0163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
31.2754
Total magnetisation
9.9106
μB

Additional Information

Prototype ID

ABC2D4_972_spg15

Decomposition

TbNp5P6 Tb2CeP3 CeP

Computed at

2025-02-28 15:30:34

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: agm034911243).

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 agm034911243
data_agm034911243
_cell_length_a     8.08011
_cell_length_b     8.08011
_cell_length_c     8.08011
_cell_angle_alpha  120.02708
_cell_angle_beta   119.96218
_cell_angle_gamma  90.00931
_cell_volume       373.05402
_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 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  P1 P 0.25328 0.25186 0.49858 1.00000
  P2 P 0.25328 0.75470 0.00142 1.00000
  P3 P 0.74672 0.24530 0.99858 1.00000
  P4 P 0.74672 0.74814 0.50142 1.00000
  P5 P 0.25577 0.24880 0.00697 1.00000
  P6 P 0.74183 0.24880 0.49303 1.00000
  P7 P 0.25817 0.75120 0.50697 1.00000
  P8 P 0.74423 0.75120 0.99303 1.00000
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