Navigation

HEAS Data Platform · Materials Science Database

RbTmZr6FeBr18

Alexandria ALEX

Alex-ID: agm011069136 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
RbTmZr6FeBr18
Alex-ID
agm011069136
Elements
5
Sites
54
Space group
P-31c (#163)
Crystal system
trigonal
Volume
1,770.09
ų
Cell a
10.2761
Å
Cell b
10.2761
Å
Cell c
19.3556
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTmZr6FeBr18
Rb
2.00 · 3.7%
Tm
2.00 · 3.7%
Zr
12.00 · 22.2%
Fe
2.00 · 3.7%
Br
36.00 · 66.7%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-1.4371
eV/atom
Corrected total energy
-268.2076
eV
Raw total energy
-268.2076
eV

Electronic Structure

Indirect band gap
1.4164
eV
Direct band gap
1.4241
eV
DOS at Fermi level
-0.0058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6E18_1_spg163

Decomposition

Rb4Zr6FeBr18 Zr6FeBr14 TmBr3

Computed at

2024-08-25 00:09:47.665530

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: agm011069136).

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 agm011069136
data_agm011069136
_cell_length_a     10.27611
_cell_length_b     10.27611
_cell_length_c     19.35560
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1770.08594
_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
  Rb1 Rb 0.66667 0.33333 0.25000 1.00000
  Rb2 Rb 0.33333 0.66667 0.75000 1.00000
  Tm1 Tm 0.33333 0.66667 0.25000 1.00000
  Tm2 Tm 0.66667 0.33333 0.75000 1.00000
  Zr1 Zr 0.16733 0.21581 0.42653 1.00000
  Zr2 Zr 0.83267 0.78419 0.57347 1.00000
  Zr3 Zr 0.04848 0.83267 0.42653 1.00000
  Zr4 Zr 0.16733 0.95152 0.07347 1.00000
  Zr5 Zr 0.95152 0.16733 0.57347 1.00000
  Zr6 Zr 0.83267 0.04848 0.92653 1.00000
  Zr7 Zr 0.78419 0.95152 0.42653 1.00000
  Zr8 Zr 0.04848 0.21581 0.07347 1.00000
  Zr9 Zr 0.21581 0.04848 0.57347 1.00000
  Zr10 Zr 0.95152 0.78419 0.92653 1.00000
  Zr11 Zr 0.78419 0.83267 0.07347 1.00000
  Zr12 Zr 0.21581 0.16733 0.92653 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.71431 0.13560 0.49847 1.00000
  Br2 Br 0.28569 0.86440 0.50153 1.00000
  Br3 Br 0.42129 0.28569 0.49847 1.00000
  Br4 Br 0.71431 0.57871 0.00153 1.00000
  Br5 Br 0.57871 0.71431 0.50153 1.00000
  Br6 Br 0.28569 0.42129 0.99847 1.00000
  Br7 Br 0.86440 0.57871 0.49847 1.00000
  Br8 Br 0.42129 0.13560 0.00153 1.00000
  Br9 Br 0.13560 0.42129 0.50153 1.00000
  Br10 Br 0.57871 0.86440 0.99847 1.00000
  Br11 Br 0.86440 0.28569 0.00153 1.00000
  Br12 Br 0.13560 0.71431 0.99847 1.00000
  Br13 Br 0.94699 0.18592 0.33939 1.00000
  Br14 Br 0.05301 0.81408 0.66061 1.00000
  Br15 Br 0.23893 0.05301 0.33939 1.00000
  Br16 Br 0.94699 0.76107 0.16061 1.00000
  Br17 Br 0.76107 0.94699 0.66061 1.00000
  Br18 Br 0.05301 0.23893 0.83939 1.00000
  Br19 Br 0.81408 0.76107 0.33939 1.00000
  Br20 Br 0.23893 0.18592 0.16061 1.00000
  Br21 Br 0.18592 0.23893 0.66061 1.00000
  Br22 Br 0.76107 0.81408 0.83939 1.00000
  Br23 Br 0.81408 0.05301 0.16061 1.00000
  Br24 Br 0.18592 0.94699 0.83939 1.00000
  Br25 Br 0.36406 0.46058 0.33328 1.00000
  Br26 Br 0.63594 0.53942 0.66672 1.00000
  Br27 Br 0.09652 0.63594 0.33328 1.00000
  Br28 Br 0.36406 0.90348 0.16672 1.00000
  Br29 Br 0.90348 0.36406 0.66672 1.00000
  Br30 Br 0.63594 0.09652 0.83328 1.00000
  Br31 Br 0.53942 0.90348 0.33328 1.00000
  Br32 Br 0.09652 0.46058 0.16672 1.00000
  Br33 Br 0.46058 0.09652 0.66672 1.00000
  Br34 Br 0.90348 0.53942 0.83328 1.00000
  Br35 Br 0.53942 0.63594 0.16672 1.00000
  Br36 Br 0.46058 0.36406 0.83328 1.00000
Get direct link