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Nd2GeP

Alexandria ALEX

Alex-ID: agm005754069 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Nd2GeP
Alex-ID
agm005754069
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
205.91
ų
Cell a
4.0960
Å
Cell b
4.3169
Å
Cell c
11.8437
Å
α angle
100.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2GeP
Nd
4.00 · 50.0%
Ge
2.00 · 25.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1974
eV/atom
Corrected total energy
-48.7230
eV
Raw total energy
-48.7230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0730
eV
DOS at Fermi level
2.9917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2882_spg63

Decomposition

Nd2GeP

Computed at

2023-07-13 07:48:50.565275

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: agm005754069).

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 agm005754069
data_agm005754069
_cell_length_a     4.09598
_cell_length_b     4.31687
_cell_length_c     11.84369
_cell_angle_alpha  100.50046
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.91079
_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
  Nd1 Nd 0.75000 0.68886 0.37771 1.00000
  Nd2 Nd 0.25000 0.31114 0.62229 1.00000
  Nd3 Nd 0.75000 0.93237 0.86474 1.00000
  Nd4 Nd 0.25000 0.06763 0.13526 1.00000
  Ge1 Ge 0.25000 0.46140 0.92280 1.00000
  Ge2 Ge 0.75000 0.53860 0.07720 1.00000
  P1 P 0.25000 0.18827 0.37653 1.00000
  P2 P 0.75000 0.81173 0.62347 1.00000
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