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Ce6In2B

Alexandria ALEX

Alex-ID: agm005778069 · Space group: Immm (#71)

Basic Information

Formula
Ce6In2B
Alex-ID
agm005778069
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
464.99
ų
Cell a
6.7049
Å
Cell b
6.8253
Å
Cell c
10.1608
Å
α angle
90.00
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6In2B
Ce
12.00 · 66.7%
In
4.00 · 22.2%
B
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-0.1932
eV/atom
Corrected total energy
-99.1172
eV
Raw total energy
-99.1172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
46.2956
Total magnetisation
7.7014
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Ce2In Ce CeB4

Computed at

2023-07-06 14:29:42.590098

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: agm005778069).

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 agm005778069
data_agm005778069
_cell_length_a     6.70495
_cell_length_b     6.82528
_cell_length_c     10.16080
_cell_angle_alpha  90.00000
_cell_angle_beta   89.98485
_cell_angle_gamma  90.00000
_cell_volume       464.98996
_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 0.00020 0.99987 0.25512 1.00000
  Ce2 Ce 0.71503 0.75005 0.50008 1.00000
  Ce3 Ce 0.78497 0.74992 0.99996 1.00000
  Ce4 Ce 0.71503 0.24992 0.50004 1.00000
  Ce5 Ce 0.78497 0.25005 0.99992 1.00000
  Ce6 Ce 0.49980 0.49987 0.24488 1.00000
  Ce7 Ce 0.99980 0.00013 0.74488 1.00000
  Ce8 Ce 0.28497 0.24995 0.49992 1.00000
  Ce9 Ce 0.21503 0.25008 0.00004 1.00000
  Ce10 Ce 0.28497 0.75008 0.49996 1.00000
  Ce11 Ce 0.21503 0.74995 0.00008 1.00000
  Ce12 Ce 0.50020 0.50013 0.75512 1.00000
  In1 In 0.00019 0.50010 0.73877 1.00000
  In2 In 0.49981 0.00010 0.76123 1.00000
  In3 In 0.50019 0.99990 0.23877 1.00000
  In4 In 0.99981 0.49990 0.26123 1.00000
  B1 B 0.50000 0.50000 0.00000 1.00000
  B2 B 0.00000 0.00000 0.50000 1.00000
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