Navigation

HEAS Data Platform · Materials Science Database

Ce(NdB8)3

Alexandria ALEX

Alex-ID: agm022425309 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ce(NdB8)3
Alex-ID
agm022425309
Elements
3
Sites
28
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
281.98
ų
Cell a
4.1318
Å
Cell b
5.8362
Å
Cell c
11.6935
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(NdB8)3
Ce
1.00 · 3.6%
Nd
3.00 · 10.7%
B
24.00 · 85.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4865
eV/atom
Corrected total energy
-194.1303
eV
Raw total energy
-194.1303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
6.9248
Total magnetisation
0.7180
μB

Additional Information

Prototype ID

AB3C24_1_spg47

Decomposition

Ce(NdB8)3

Computed at

2024-12-04 23:23:15

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: agm022425309).

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 agm022425309
data_agm022425309
_cell_length_a     4.13185
_cell_length_b     5.83615
_cell_length_c     11.69354
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.97932
_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 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.24622 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.75378 1.00000
  B1 B 0.70007 0.00000 0.50000 1.00000
  B2 B 0.69955 0.50000 0.75016 1.00000
  B3 B 0.69916 0.00000 0.00000 1.00000
  B4 B 0.69955 0.50000 0.24984 1.00000
  B5 B 0.00000 0.15026 0.57508 1.00000
  B6 B 0.00000 0.65019 0.82531 1.00000
  B7 B 0.00000 0.15157 0.07476 1.00000
  B8 B 0.00000 0.65008 0.32525 1.00000
  B9 B 0.00000 0.84974 0.57508 1.00000
  B10 B 0.00000 0.34981 0.82531 1.00000
  B11 B 0.00000 0.84843 0.07476 1.00000
  B12 B 0.00000 0.34992 0.32525 1.00000
  B13 B 0.00000 0.84974 0.42492 1.00000
  B14 B 0.00000 0.34992 0.67475 1.00000
  B15 B 0.00000 0.84843 0.92524 1.00000
  B16 B 0.00000 0.34981 0.17469 1.00000
  B17 B 0.00000 0.15026 0.42492 1.00000
  B18 B 0.00000 0.65008 0.67475 1.00000
  B19 B 0.00000 0.15157 0.92524 1.00000
  B20 B 0.00000 0.65019 0.17469 1.00000
  B21 B 0.29993 0.00000 0.50000 1.00000
  B22 B 0.30045 0.50000 0.75016 1.00000
  B23 B 0.30084 0.00000 0.00000 1.00000
  B24 B 0.30045 0.50000 0.24984 1.00000
Get direct link