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CeNp(B2Ir3)2

Alexandria ALEX

Alex-ID: agm021990394 · Space group: Pmmm (#47)

Basic Information

Formula
CeNp(B2Ir3)2
Alex-ID
agm021990394
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
164.54
ų
Cell a
3.1397
Å
Cell b
5.5018
Å
Cell c
9.5256
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNp(B2Ir3)2
Ce
1.00 · 8.3%
Np
1.00 · 8.3%
B
4.00 · 33.3%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5599
eV/atom
Corrected total energy
-105.4691
eV
Raw total energy
-105.4690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
11.4170
Total magnetisation
3.8920
μB

Additional Information

Prototype ID

ABC4D6_60_spg47

Decomposition

Np2B4Ir5 Ce2B4Ir5 Ce2(B2Ir3)3 NpIr2

Computed at

2025-01-04 00:00:07

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: agm021990394).

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 agm021990394
data_agm021990394
_cell_length_a     3.13967
_cell_length_b     5.50177
_cell_length_c     9.52564
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.54366
_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 0.00000 0.50000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.00000 0.83292 1.00000
  B2 B 0.00000 0.50000 0.33355 1.00000
  B3 B 0.00000 0.50000 0.66645 1.00000
  B4 B 0.00000 0.00000 0.16708 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
  Ir3 Ir 0.50000 0.24904 0.74877 1.00000
  Ir4 Ir 0.50000 0.75096 0.25123 1.00000
  Ir5 Ir 0.50000 0.75096 0.74877 1.00000
  Ir6 Ir 0.50000 0.24904 0.25123 1.00000
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