Basic Information
Formula
RbSeBr3
MP-ID
mp-998366
Elements
3
Sites
5
Density
4.0495
g/cm³
Volume
165.72
ų
Cell a
5.4963
Å
Cell b
5.4963
Å
Cell c
5.4858
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.13 | 5.4963 | 17.5 | (1,0,0) |
| 16.16 | 5.4858 | 8.8 | (0,0,1) |
| 22.88 | 3.8865 | 9.3 | (1,1,0) |
| 22.90 | 3.8828 | 18.5 | (1,0,1) |
| 28.14 | 3.1713 | 100.0 | (1,1,1) |
| 32.58 | 2.7481 | 89.7 | (2,0,0) |
| 32.65 | 2.7429 | 44.5 | (0,0,2) |
| 36.56 | 2.4580 | 4.3 | (2,1,0) |
| 36.57 | 2.4571 | 4.4 | (2,0,1) |
| 36.61 | 2.4543 | 4.5 | (1,0,2) |
| 40.20 | 2.2431 | 8.3 | (2,1,1) |
| 40.24 | 2.2410 | 4.2 | (1,1,2) |
| 46.75 | 1.9432 | 31.9 | (2,2,0) |
| 46.79 | 1.9414 | 63.3 | (2,0,2) |
| 49.78 | 1.8317 | 1.8 | (2,2,1) |
| 49.81 | 1.8305 | 3.7 | (2,1,2) |
| 52.66 | 1.7381 | 1.9 | (3,1,0) |
| 52.67 | 1.7377 | 1.9 | (3,0,1) |
| 52.76 | 1.7351 | 1.9 | (1,0,3) |
| 55.46 | 1.6569 | 28.4 | (3,1,1) |
| 55.54 | 1.6546 | 14.0 | (1,1,3) |
| 58.18 | 1.5856 | 32.7 | (2,2,2) |
| 60.80 | 1.5235 | 1.0 | (3,0,2) |
| 60.85 | 1.5224 | 1.1 | (2,0,3) |
Energy Properties
Formation Energy/atom
-1.08642
eV/atom
Energy/atom
-2.96388
eV/atom
Energy above Hull
0.0129
eV/atom
Uncorrected Energy
-14.3995
eV/atom
Volume/atom
33.14
ų
c/a Ratio
0.9981
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0093
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.006090
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.532%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8303
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998366
Reference Citation
The crystal structure and related material properties of RbSeBr3 were obtained from the Materials Project database (MP-ID: mp-998366, 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_RbSeBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49626467
_cell_length_b 5.49626467
_cell_length_c 5.48582805
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSeBr3
_chemical_formula_sum 'Rb1 Se1 Br3'
_cell_volume 165.72096990
_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 0.50000000 0.50000000 0.99718543 1.0
Se Se1 1 -0.00000000 0.00000000 0.48549230 1.0
Br Br2 1 -0.00000000 0.50000000 0.48522009 1.0
Br Br3 1 -0.00000000 0.00000000 0.98540109 1.0
Br Br4 1 0.50000000 0.00000000 0.48522009 1.0
