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Ac2NpGe3Rh4

Alexandria ALEX

Alex-ID: agm036617587 · Space group: P-4m2 (#115)

Basic Information

Formula
Ac2NpGe3Rh4
Alex-ID
agm036617587
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
207.98
ų
Cell a
4.3441
Å
Cell b
4.3441
Å
Cell c
11.0210
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2NpGe3Rh4
Ac
2.00 · 20.0%
Np
1.00 · 10.0%
Ge
3.00 · 30.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.7486
eV/atom
Corrected total energy
-71.9017
eV
Raw total energy
-71.9017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8372
Total magnetisation
3.6097
μB

Additional Information

Prototype ID

AB2C3D4_64_spg21

Decomposition

Ac3(GeRh)4 NpRh Ac(GeRh)2

Computed at

2024-12-08 09:34:41

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: agm036617587).

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 agm036617587
data_agm036617587
_cell_length_a     4.34414
_cell_length_b     4.34414
_cell_length_c     11.02097
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.98238
_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
  Ac1 Ac 0.00000 0.50000 0.73572 1.00000
  Ac2 Ac 0.50000 0.00000 0.26428 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.38032 1.00000
  Ge3 Ge 0.50000 0.00000 0.61968 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.14741 1.00000
  Rh4 Rh 0.50000 0.00000 0.85259 1.00000
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