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CeNp2(GaIr)3

Alexandria ALEX

Alex-ID: agm033696339 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
CeNp2(GaIr)3
Alex-ID
agm033696339
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
173.22
ų
Cell a
7.0390
Å
Cell b
7.0390
Å
Cell c
4.0857
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNp2(GaIr)3
Ce
1.00 · 11.1%
Np
2.00 · 22.2%
Ga
3.00 · 33.3%
Ir
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.6035
eV/atom
Corrected total energy
-72.9178
eV
Raw total energy
-72.9177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
16.5750
Total magnetisation
6.9814
μB

Additional Information

Prototype ID

AB2C3D3_61_spg1

Decomposition

Ce2Np(GaIr)3 NpGaIr

Computed at

2024-12-03 03:48:36

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: agm033696339).

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 agm033696339
data_agm033696339
_cell_length_a     7.03904
_cell_length_b     7.03904
_cell_length_c     4.08574
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.16719
_cell_volume       173.22054
_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
  Ce1 Ce 0.58221 0.58221 0.50000 1.00000
  Np1 Np 0.99740 0.41746 0.50000 1.00000
  Np2 Np 0.41746 0.99740 0.50000 1.00000
  Ga1 Ga 0.24670 0.24670 0.00000 1.00000
  Ga2 Ga 0.99641 0.76155 0.00000 1.00000
  Ga3 Ga 0.76155 0.99641 0.00000 1.00000
  Ir1 Ir 0.66963 0.31907 0.00000 1.00000
  Ir2 Ir 0.31907 0.66963 0.00000 1.00000
  Ir3 Ir 0.01360 0.01360 0.50000 1.00000
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