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HEAS Data Platform · Materials Science Database

Ce15B8N25

Alexandria ALEX

Alex-ID: agm005228028 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Ce15B8N25
Alex-ID
agm005228028
Elements
3
Sites
96
Space group
R-3c (#167)
Crystal system
trigonal
Volume
1,204.79
ų
Cell a
10.7276
Å
Cell b
10.7276
Å
Cell c
10.7276
Å
α angle
82.42
°
β angle
82.42
°
γ angle
82.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce15B8N25
Ce
30.00 · 31.3%
B
16.00 · 16.7%
N
50.00 · 52.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6095
eV/atom
Corrected total energy
-836.9869
eV
Raw total energy
-836.9869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
78.1618
Total magnetisation
10.5084
μB

Additional Information

Prototype ID

A8B15C25_0_spg167

Decomposition

Ce15B8N25

Computed at

2023-03-17 08:44:21.629278

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: agm005228028).

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 agm005228028
data_agm005228028
_cell_length_a     10.72763
_cell_length_b     10.72763
_cell_length_c     10.72762
_cell_angle_alpha  82.41698
_cell_angle_beta   82.41698
_cell_angle_gamma  82.41698
_cell_volume       1204.78589
_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 0.41025 0.58938 0.28721 1.00000
  Ce2 Ce 0.58938 0.28721 0.41025 1.00000
  Ce3 Ce 0.28721 0.41025 0.58938 1.00000
  Ce4 Ce 0.91063 0.08974 0.21278 1.00000
  Ce5 Ce 0.08974 0.21278 0.91063 1.00000
  Ce6 Ce 0.21278 0.91063 0.08974 1.00000
  Ce7 Ce 0.58975 0.41062 0.71279 1.00000
  Ce8 Ce 0.41062 0.71279 0.58975 1.00000
  Ce9 Ce 0.71279 0.58975 0.41062 1.00000
  Ce10 Ce 0.08937 0.91026 0.78722 1.00000
  Ce11 Ce 0.91026 0.78722 0.08937 1.00000
  Ce12 Ce 0.78722 0.08937 0.91026 1.00000
  Ce13 Ce 0.90205 0.42429 0.15968 1.00000
  Ce14 Ce 0.42429 0.15968 0.90205 1.00000
  Ce15 Ce 0.15968 0.90205 0.42429 1.00000
  Ce16 Ce 0.07571 0.59795 0.34031 1.00000
  Ce17 Ce 0.59795 0.34031 0.07571 1.00000
  Ce18 Ce 0.34031 0.07571 0.59795 1.00000
  Ce19 Ce 0.09795 0.57571 0.84032 1.00000
  Ce20 Ce 0.57571 0.84032 0.09795 1.00000
  Ce21 Ce 0.84032 0.09795 0.57571 1.00000
  Ce22 Ce 0.92429 0.40205 0.65969 1.00000
  Ce23 Ce 0.40205 0.65969 0.92429 1.00000
  Ce24 Ce 0.65969 0.92429 0.40205 1.00000
  Ce25 Ce 0.25000 0.39811 0.10188 1.00000
  Ce26 Ce 0.39811 0.10188 0.25000 1.00000
  Ce27 Ce 0.10188 0.25000 0.39811 1.00000
  Ce28 Ce 0.75000 0.60189 0.89812 1.00000
  Ce29 Ce 0.60189 0.89812 0.75000 1.00000
  Ce30 Ce 0.89812 0.75000 0.60189 1.00000
  B1 B 0.16459 0.16459 0.16459 1.00000
  B2 B 0.33541 0.33541 0.33541 1.00000
  B3 B 0.83541 0.83541 0.83541 1.00000
  B4 B 0.66459 0.66459 0.66459 1.00000
  B5 B 0.65250 0.06573 0.16186 1.00000
  B6 B 0.06573 0.16186 0.65250 1.00000
  B7 B 0.16186 0.65250 0.06573 1.00000
  B8 B 0.43427 0.84751 0.33813 1.00000
  B9 B 0.84751 0.33813 0.43427 1.00000
  B10 B 0.33813 0.43427 0.84751 1.00000
  B11 B 0.34750 0.93427 0.83814 1.00000
  B12 B 0.93427 0.83814 0.34750 1.00000
  B13 B 0.83814 0.34750 0.93427 1.00000
  B14 B 0.56573 0.15249 0.66187 1.00000
  B15 B 0.15249 0.66187 0.56573 1.00000
  B16 B 0.66187 0.56573 0.15249 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.50000 0.50000 0.50000 1.00000
  N3 N 0.16227 0.75020 0.95507 1.00000
  N4 N 0.75020 0.95507 0.16227 1.00000
  N5 N 0.95507 0.16227 0.75020 1.00000
  N6 N 0.74981 0.33772 0.54493 1.00000
  N7 N 0.33772 0.54493 0.74981 1.00000
  N8 N 0.54493 0.74981 0.33772 1.00000
  N9 N 0.83773 0.24980 0.04493 1.00000
  N10 N 0.24980 0.04493 0.83773 1.00000
  N11 N 0.04493 0.83773 0.24980 1.00000
  N12 N 0.25019 0.66228 0.45507 1.00000
  N13 N 0.66228 0.45507 0.25019 1.00000
  N14 N 0.45507 0.25019 0.66228 1.00000
  N15 N 0.55850 0.60397 0.07086 1.00000
  N16 N 0.60397 0.07086 0.55850 1.00000
  N17 N 0.07086 0.55850 0.60397 1.00000
  N18 N 0.89603 0.94151 0.42914 1.00000
  N19 N 0.94151 0.42914 0.89603 1.00000
  N20 N 0.42914 0.89603 0.94151 1.00000
  N21 N 0.44150 0.39603 0.92914 1.00000
  N22 N 0.39603 0.92914 0.44150 1.00000
  N23 N 0.92914 0.44150 0.39603 1.00000
  N24 N 0.10397 0.05849 0.57086 1.00000
  N25 N 0.05849 0.57086 0.10397 1.00000
  N26 N 0.57086 0.10397 0.05849 1.00000
  N27 N 0.27638 0.14466 0.07342 1.00000
  N28 N 0.14466 0.07342 0.27638 1.00000
  N29 N 0.07342 0.27638 0.14466 1.00000
  N30 N 0.35533 0.22362 0.42658 1.00000
  N31 N 0.22362 0.42658 0.35533 1.00000
  N32 N 0.42658 0.35533 0.22362 1.00000
  N33 N 0.72362 0.85534 0.92658 1.00000
  N34 N 0.85534 0.92658 0.72362 1.00000
  N35 N 0.92658 0.72362 0.85534 1.00000
  N36 N 0.64467 0.77638 0.57342 1.00000
  N37 N 0.77638 0.57342 0.64467 1.00000
  N38 N 0.57342 0.64467 0.77638 1.00000
  N39 N 0.13850 0.27006 0.63026 1.00000
  N40 N 0.27006 0.63026 0.13850 1.00000
  N41 N 0.63026 0.13850 0.27006 1.00000
  N42 N 0.22993 0.36150 0.86974 1.00000
  N43 N 0.36150 0.86974 0.22993 1.00000
  N44 N 0.86974 0.22993 0.36150 1.00000
  N45 N 0.86150 0.72994 0.36974 1.00000
  N46 N 0.72994 0.36974 0.86150 1.00000
  N47 N 0.36974 0.86150 0.72994 1.00000
  N48 N 0.77007 0.63850 0.13026 1.00000
  N49 N 0.63850 0.13026 0.77007 1.00000
  N50 N 0.13026 0.77007 0.63850 1.00000
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