Rb2BrCl6F
Elasticity Data ELAMP-ID: mp-989573 · Space group: Fm-3m (#225)
Basic Information
Formula
Rb2BrCl6F
MP-ID
mp-989573
Elements
4
Sites
10
Density
3.1259
g/cm³
Volume
256.34
ų
Cell a
7.1304
Å
Cell b
7.1304
Å
Cell c
7.1304
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.22 | 5.8219 | 24.1 | (1,1,1) |
| 24.98 | 3.5652 | 88.1 | (2,1,1) |
| 29.38 | 3.0404 | 9.7 | (2,2,1) |
| 30.71 | 2.9110 | 70.1 | (2,2,2) |
| 35.61 | 2.5210 | 100.0 | (2,2,0) |
| 38.93 | 2.3134 | 2.9 | (3,2,2) |
| 43.99 | 2.0584 | 38.6 | (3,3,2) |
| 46.81 | 1.9406 | 5.8 | (3,3,3) |
| 51.25 | 1.7826 | 64.2 | (4,2,2) |
| 53.78 | 1.7045 | 5.4 | (4,3,2) |
| 57.83 | 1.5944 | 17.7 | (4,3,1) |
| 60.17 | 1.5378 | 1.4 | (4,4,3) |
| 60.94 | 1.5202 | 24.3 | (4,4,2) |
| 63.97 | 1.4555 | 21.0 | (4,4,4) |
| 66.18 | 1.4120 | 3.2 | (5,3,3) |
| 69.79 | 1.3475 | 19.9 | (5,4,3) |
| 71.92 | 1.3128 | 2.3 | (5,4,4) |
| 75.41 | 1.2605 | 9.6 | (4,4,0) |
| 80.89 | 1.1884 | 9.7 | (5,5,2) |
| 82.92 | 1.1644 | 1.8 | (5,5,5) |
| 83.59 | 1.1567 | 9.9 | (6,4,4) |
| 86.28 | 1.1274 | 27.7 | (6,4,2) |
| 88.29 | 1.1069 | 2.0 | (6,5,4) |
Energy Properties
Formation Energy/atom
-0.81282
eV/atom
Energy/atom
-2.47321
eV/atom
Energy above Hull
0.3095
eV/atom
Uncorrected Energy
-8.9662
eV/atom
Volume/atom
25.63
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0.920
eV
Direct Gap
Yes
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
18.720
GPa
GVRH
8.094
GPa
Young's Modulus E
21.223
GPa
Poisson Ratio ν
0.311
Pugh Ratio K/G
2.313
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.645
Lame λ
13.324
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6450
Homogeneous Poisson ν
0.3110
Homogeneity
0.3110
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-989573
Reference Citation
The crystal structure and related material properties of Rb2BrCl6F were obtained from the Materials Project database (MP-ID: mp-989573, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Rb2BrCl6F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13038260
_cell_length_b 7.13038260
_cell_length_c 7.13038260
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2BrCl6F
_chemical_formula_sum 'Rb2 Br1 Cl6 F1'
_cell_volume 256.34420473
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1.0
Br Br2 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl3 1 0.25708209 0.74291791 0.74291791 1.0
Cl Cl4 1 0.25708209 0.74291791 0.25708209 1.0
Cl Cl5 1 0.74291791 0.25708209 0.74291791 1.0
Cl Cl6 1 0.74291791 0.74291791 0.25708209 1.0
Cl Cl7 1 0.25708209 0.25708209 0.74291791 1.0
Cl Cl8 1 0.74291791 0.25708209 0.25708209 1.0
F F9 1 -0.00000000 -0.00000000 0.00000000 1.0
