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NpCr2Ge2C

Alexandria ALEX

Alex-ID: agm051290905 · Space group: P4/mmm (#123)

Basic Information

Formula
NpCr2Ge2C
Alex-ID
agm051290905
Elements
4
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
86.14
ų
Cell a
3.9951
Å
Cell b
3.9951
Å
Cell c
5.3968
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCr2Ge2C
Np
1.00 · 16.7%
Cr
2.00 · 33.3%
Ge
2.00 · 33.3%
C
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-0.1625
eV/atom
Corrected total energy
-51.6209
eV
Raw total energy
-51.6209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6099
Total magnetisation
2.9383
μB

Additional Information

Prototype ID

ABC2D2_358_spg123

Decomposition

Cr3C2 Cr7C3 Np2Ge NpGe3

Computed at

2024-12-10 14:46:56

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: agm051290905).

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 agm051290905
data_agm051290905
_cell_length_a     3.99507
_cell_length_b     3.99507
_cell_length_c     5.39682
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       86.13629
_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
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.72646 1.00000
  Ge2 Ge 0.00000 0.00000 0.27354 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
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