Cs2Zr7BBr18
High-Entropy Materials HEAMP-ID: mp-3296930 · Space group: R-3 (#148)
Basic Information
Formula
Cs2Zr7BBr18
MP-ID
mp-3296930
Elements
4
Sites
28
Density
4.6876
g/cm³
Volume
833.70
ų
Cell a
10.9775
Å
Cell b
10.9775
Å
Cell c
10.9774
Å
α Angle
55.32
°
β Angle
55.32
°
γ Angle
55.32
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
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 |
|---|---|---|---|
| 9.54 | 9.2670 | 3.7 | (1,1,1) |
| 10.52 | 8.4129 | 13.5 | (1,0,0) |
| 11.88 | 7.4514 | 18.9 | (1,1,0) |
| 16.23 | 5.4606 | 5.0 | (2,1,1) |
| 17.40 | 5.0961 | 1.6 | (1,0,-1) |
| 19.15 | 4.6335 | 1.3 | (2,2,2) |
| 19.88 | 4.4655 | 11.5 | (2,1,0) |
| 19.88 | 4.4655 | 5.7 | (1,0,2) |
| 20.37 | 4.3588 | 2.5 | (1,1,-1) |
| 20.37 | 4.3588 | 1.3 | (1,-1,1) |
| 21.12 | 4.2065 | 4.5 | (2,0,0) |
| 23.88 | 3.7257 | 6.7 | (2,2,0) |
| 24.58 | 3.6218 | 6.8 | (3,2,2) |
| 24.58 | 3.6218 | 3.4 | (2,2,3) |
| 25.77 | 3.4568 | 1.7 | (3,1,1) |
| 25.99 | 3.4283 | 1.6 | (3,2,1) |
| 26.92 | 3.3124 | 3.8 | (2,0,-1) |
| 26.92 | 3.3124 | 1.9 | (0,2,-1) |
| 27.49 | 3.2441 | 3.7 | (2,1,-1) |
| 27.49 | 3.2441 | 14.2 | (2,-1,1) |
| 28.90 | 3.0890 | 16.9 | (3,3,3) |
| 29.70 | 3.0077 | 39.3 | (3,1,0) |
| 31.27 | 2.8608 | 100.0 | (3,2,0) |
| 31.27 | 2.8608 | 1.4 | (2,0,3) |
Energy Properties
Formation Energy/atom
-1.71525
eV/atom
Energy/atom
-17.98209
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.9821
eV/atom
Volume/atom
29.78
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0004
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.001200
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 0.643
Element Family
Metalloid-Nonmetal
Solute Fraction
0.357
Interstitial Fraction
0.036
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9381
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7995
J/mol·K
Ω Parameter
2.3536
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
29.485%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8224
smaller = more stable mixing
VEC
4.393
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.679
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6767
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296930
Reference Citation
The crystal structure and related material properties of Cs2Zr7BBr18 were obtained from the Materials Project database (MP-ID: mp-3296930, 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_Cs2Zr7BBr18
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.97744576
_cell_length_b 10.97744610
_cell_length_c 10.97744425
_cell_angle_alpha 55.32166509
_cell_angle_beta 55.32167226
_cell_angle_gamma 55.32166592
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Zr7BBr18
_chemical_formula_sum 'Cs2 Zr7 B1 Br18'
_cell_volume 833.70087836
_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
Cs Cs0 1 0.77559684 0.77559684 0.77559684 1.0
Cs Cs1 1 0.22440316 0.22440316 0.22440316 1.0
Zr Zr2 1 0.15859722 0.90175685 0.79479462 1.0
Zr Zr3 1 0.84140278 0.09824315 0.20520538 1.0
Zr Zr4 1 0.09824315 0.20520538 0.84140278 1.0
Zr Zr5 1 0.20520538 0.84140278 0.09824315 1.0
Zr Zr6 1 0.90175685 0.79479462 0.15859722 1.0
Zr Zr7 1 0.79479462 0.15859722 0.90175685 1.0
Zr Zr8 1 0.50000000 0.50000000 0.50000000 1.0
B B9 1 0.00000000 0.00000000 0.00000000 1.0
Br Br10 1 0.21371369 0.47234224 0.64508935 1.0
Br Br11 1 0.78628631 0.52765776 0.35491065 1.0
Br Br12 1 0.34850212 0.05492459 0.93084481 1.0
Br Br13 1 0.65149788 0.94507541 0.06915519 1.0
Br Br14 1 0.93084481 0.34850212 0.05492459 1.0
Br Br15 1 0.70931577 0.87451433 0.41801012 1.0
Br Br16 1 0.35491065 0.78628631 0.52765776 1.0
Br Br17 1 0.58198988 0.29068423 0.12548567 1.0
Br Br18 1 0.29068423 0.12548567 0.58198988 1.0
Br Br19 1 0.12548567 0.58198988 0.29068423 1.0
Br Br20 1 0.94507541 0.06915519 0.65149788 1.0
Br Br21 1 0.41801012 0.70931577 0.87451433 1.0
Br Br22 1 0.87451433 0.41801012 0.70931577 1.0
Br Br23 1 0.06915519 0.65149788 0.94507541 1.0
Br Br24 1 0.47234224 0.64508935 0.21371369 1.0
Br Br25 1 0.64508935 0.21371369 0.47234224 1.0
Br Br26 1 0.52765776 0.35491065 0.78628631 1.0
Br Br27 1 0.05492459 0.93084481 0.34850212 1.0
