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NpTc2GeC

Alexandria ALEX

Alex-ID: agm022575278 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NpTc2GeC
Alex-ID
agm022575278
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
156.27
ų
Cell a
6.1564
Å
Cell b
6.1564
Å
Cell c
7.7905
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTc2GeC
Np
2.00 · 20.0%
Tc
4.00 · 40.0%
Ge
2.00 · 20.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-0.1181
eV/atom
Corrected total energy
-96.2086
eV
Raw total energy
-96.2086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.6298
Total magnetisation
6.2837
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

Np2Tc2C3 Np4Tc7Ge6 C Tc

Computed at

2024-11-01 16:25:18.223019

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: agm022575278).

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 agm022575278
data_agm022575278
_cell_length_a     6.15644
_cell_length_b     6.15644
_cell_length_c     7.79049
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.04635
_cell_volume       156.26817
_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 0.53292 0.46708 0.25000 1.00000
  Np2 Np 0.46708 0.53292 0.75000 1.00000
  Tc1 Tc 0.84051 0.15949 0.05249 1.00000
  Tc2 Tc 0.15949 0.84051 0.94751 1.00000
  Tc3 Tc 0.84051 0.15949 0.44751 1.00000
  Tc4 Tc 0.15949 0.84051 0.55249 1.00000
  Ge1 Ge 0.24911 0.75089 0.25000 1.00000
  Ge2 Ge 0.75089 0.24911 0.75000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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