Navigation

HEAS Data Platform · Materials Science Database

Np3Ge5Pt6

Alexandria ALEX

Alex-ID: agm005698500 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Np3Ge5Pt6
Alex-ID
agm005698500
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
533.44
ų
Cell a
4.0743
Å
Cell b
10.7491
Å
Cell c
12.1804
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Ge5Pt6
Np
6.00 · 21.4%
Ge
10.00 · 35.7%
Pt
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-0.5058
eV/atom
Corrected total energy
-211.0367
eV
Raw total energy
-211.0367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
64.0813
Total magnetisation
24.0377
μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

NpGePt2 NpGePt GePt

Computed at

2023-07-02 11:35:21.182465

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: agm005698500).

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 agm005698500
data_agm005698500
_cell_length_a     4.07432
_cell_length_b     10.74907
_cell_length_c     12.18043
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       533.44408
_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 0.00000 0.25740 0.66355 1.00000
  Np2 Np 0.50000 0.74260 0.16355 1.00000
  Np3 Np 0.50000 0.74260 0.83645 1.00000
  Np4 Np 0.00000 0.26202 0.00000 1.00000
  Np5 Np 0.50000 0.73798 0.50000 1.00000
  Np6 Np 0.00000 0.25740 0.33645 1.00000
  Ge1 Ge 0.00000 0.51636 0.86955 1.00000
  Ge2 Ge 0.00000 0.86010 0.66565 1.00000
  Ge3 Ge 0.00000 0.84521 0.00000 1.00000
  Ge4 Ge 0.50000 0.48364 0.63045 1.00000
  Ge5 Ge 0.50000 0.15479 0.50000 1.00000
  Ge6 Ge 0.00000 0.51636 0.13045 1.00000
  Ge7 Ge 0.50000 0.48364 0.36955 1.00000
  Ge8 Ge 0.00000 0.86010 0.33435 1.00000
  Ge9 Ge 0.50000 0.13990 0.83435 1.00000
  Ge10 Ge 0.50000 0.13990 0.16565 1.00000
  Pt1 Pt 0.00000 0.99986 0.83490 1.00000
  Pt2 Pt 0.50000 0.00014 0.66510 1.00000
  Pt3 Pt 0.50000 0.36563 0.81380 1.00000
  Pt4 Pt 0.50000 0.52440 0.00000 1.00000
  Pt5 Pt 0.00000 0.47560 0.50000 1.00000
  Pt6 Pt 0.00000 0.63437 0.68620 1.00000
  Pt7 Pt 0.00000 0.63437 0.31380 1.00000
  Pt8 Pt 0.50000 0.99588 0.00000 1.00000
  Pt9 Pt 0.00000 0.99986 0.16510 1.00000
  Pt10 Pt 0.50000 0.36563 0.18620 1.00000
  Pt11 Pt 0.00000 0.00412 0.50000 1.00000
  Pt12 Pt 0.50000 0.00014 0.33490 1.00000
Get direct link