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CeNd(BrO)2

Alexandria ALEX

Alex-ID: agm048985999 · Space group: P4mm (#99)

Basic Information

Formula
CeNd(BrO)2
Alex-ID
agm048985999
Elements
4
Sites
6
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
143.14
ų
Cell a
4.0094
Å
Cell b
4.0094
Å
Cell c
8.9042
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd(BrO)2
Ce
1.00 · 16.7%
Nd
1.00 · 16.7%
Br
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-3.0613
eV/atom
Corrected total energy
-42.3360
eV
Raw total energy
-40.9314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
7.3696
Total magnetisation
1.0005
μB

Additional Information

Prototype ID

ABC2D2_133_spg99

Decomposition

CeBrO NdBrO

Computed at

2024-09-06 17:15:52.982315

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: agm048985999).

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 agm048985999
data_agm048985999
_cell_length_a     4.00937
_cell_length_b     4.00937
_cell_length_c     8.90424
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.13625
_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 0.13709 1.00000
  Nd1 Nd 0.00000 0.00000 0.86336 1.00000
  Br1 Br 0.50000 0.50000 0.67863 1.00000
  Br2 Br 0.00000 0.00000 0.32077 1.00000
  O1 O 0.00000 0.50000 0.99937 1.00000
  O2 O 0.50000 0.00000 0.99937 1.00000
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