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Cs2Hf6BeBr15

Alexandria ALEX

Alex-ID: agm020275579 · Space group: Cccm (#66)

Alexandria Database API

Basic Information

Formula
Cs2Hf6BeBr15
Alex-ID
agm020275579
Elements
4
Sites
48
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
1,610.92
ų
Cell a
10.6855
Å
Cell b
10.6855
Å
Cell c
15.0476
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Hf6BeBr15
Cs
4.00 · 8.3%
Hf
12.00 · 25.0%
Be
2.00 · 4.2%
Br
30.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3396
eV/atom
Corrected total energy
-244.8061
eV
Raw total energy
-244.8061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
31.6053
Total magnetisation
1.5905
μB

Additional Information

Prototype ID

AB2C6D15_12_spg66

Decomposition

Cs2Hf6BeBr15

Computed at

2025-02-28 12:28:11

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: agm020275579).

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 agm020275579
data_agm020275579
_cell_length_a     10.68545
_cell_length_b     10.68545
_cell_length_c     15.04759
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.34681
_cell_volume       1610.91519
_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
  Cs1 Cs 0.00000 0.00000 0.75000 1.00000
  Cs2 Cs 0.00000 0.00000 0.25000 1.00000
  Cs3 Cs 0.50000 0.00000 0.50000 1.00000
  Cs4 Cs 0.00000 0.50000 0.00000 1.00000
  Hf1 Hf 0.00845 0.28212 0.50000 1.00000
  Hf2 Hf 0.99155 0.71788 0.50000 1.00000
  Hf3 Hf 0.71788 0.99155 0.00000 1.00000
  Hf4 Hf 0.28212 0.00845 0.00000 1.00000
  Hf5 Hf 0.83179 0.43959 0.61217 1.00000
  Hf6 Hf 0.16821 0.56041 0.38783 1.00000
  Hf7 Hf 0.16821 0.56041 0.61217 1.00000
  Hf8 Hf 0.56041 0.16821 0.88783 1.00000
  Hf9 Hf 0.83179 0.43959 0.38783 1.00000
  Hf10 Hf 0.43959 0.83179 0.11217 1.00000
  Hf11 Hf 0.43959 0.83179 0.88783 1.00000
  Hf12 Hf 0.56041 0.16821 0.11217 1.00000
  Be1 Be 0.00000 0.50000 0.50000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.63366 0.36634 0.75000 1.00000
  Br2 Br 0.36634 0.63366 0.25000 1.00000
  Br3 Br 0.36634 0.63366 0.75000 1.00000
  Br4 Br 0.63366 0.36634 0.25000 1.00000
  Br5 Br 0.00000 0.50000 0.75076 1.00000
  Br6 Br 0.00000 0.50000 0.24924 1.00000
  Br7 Br 0.50000 0.00000 0.74924 1.00000
  Br8 Br 0.50000 0.00000 0.25076 1.00000
  Br9 Br 0.19690 0.31927 0.62580 1.00000
  Br10 Br 0.80310 0.68073 0.37420 1.00000
  Br11 Br 0.80310 0.68073 0.62580 1.00000
  Br12 Br 0.68073 0.80310 0.87420 1.00000
  Br13 Br 0.19690 0.31927 0.37420 1.00000
  Br14 Br 0.31927 0.19690 0.12580 1.00000
  Br15 Br 0.31927 0.19690 0.87420 1.00000
  Br16 Br 0.68073 0.80310 0.12580 1.00000
  Br17 Br 0.37935 0.63448 0.50000 1.00000
  Br18 Br 0.62065 0.36552 0.50000 1.00000
  Br19 Br 0.36552 0.62065 0.00000 1.00000
  Br20 Br 0.63448 0.37935 0.00000 1.00000
  Br21 Br 0.81867 0.18369 0.87644 1.00000
  Br22 Br 0.18133 0.81631 0.12356 1.00000
  Br23 Br 0.18133 0.81631 0.87644 1.00000
  Br24 Br 0.81631 0.18133 0.62356 1.00000
  Br25 Br 0.81867 0.18369 0.12356 1.00000
  Br26 Br 0.18369 0.81867 0.37644 1.00000
  Br27 Br 0.18369 0.81867 0.62356 1.00000
  Br28 Br 0.81631 0.18133 0.37644 1.00000
  Br29 Br 0.00000 0.00000 0.50000 1.00000
  Br30 Br 0.00000 0.00000 0.00000 1.00000
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