Basic Information
Formula
CsAgBr3
MP-ID
mp-998344
Elements
3
Sites
5
Density
4.8068
g/cm³
Volume
165.99
ų
Cell a
5.4948
Å
Cell b
5.4978
Å
Cell c
5.4945
Å
α Angle
89.97
°
β Angle
89.95
°
γ Angle
89.95
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 16.12 | 5.4978 | 10.2 | (0,1,0) |
| 16.13 | 5.4948 | 10.3 | (1,0,0) |
| 16.13 | 5.4945 | 10.2 | (0,0,1) |
| 22.87 | 3.8883 | 26.4 | (1,1,0) |
| 22.88 | 3.8872 | 26.5 | (0,1,1) |
| 22.88 | 3.8871 | 26.3 | (1,0,1) |
| 22.89 | 3.8855 | 26.4 | (0,1,-1) |
| 22.89 | 3.8847 | 26.4 | (1,-1,0) |
| 22.90 | 3.8835 | 26.4 | (1,0,-1) |
| 28.10 | 3.1754 | 43.1 | (1,1,1) |
| 28.13 | 3.1725 | 43.0 | (1,-1,1) |
| 28.13 | 3.1725 | 43.0 | (1,1,-1) |
| 28.14 | 3.1715 | 42.9 | (1,-1,-1) |
| 32.57 | 2.7489 | 100.0 | (0,2,0) |
| 32.59 | 2.7474 | 99.7 | (2,0,0) |
| 32.59 | 2.7472 | 99.7 | (0,0,2) |
| 36.54 | 2.4594 | 1.4 | (1,2,0) |
| 36.54 | 2.4589 | 1.3 | (0,2,1) |
| 36.55 | 2.4585 | 1.4 | (2,1,0) |
| 36.55 | 2.4583 | 1.5 | (2,0,1) |
| 36.55 | 2.4582 | 1.5 | (1,0,2) |
| 36.56 | 2.4580 | 1.3 | (0,2,-1) |
| 36.56 | 2.4580 | 1.3 | (0,1,2) |
| 36.56 | 2.4575 | 1.3 | (1,-2,0) |
Energy Properties
Formation Energy/atom
-1.23705
eV/atom
Energy/atom
-2.96940
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-2.6490
eV/atom
Volume/atom
33.20
ų
c/a Ratio
0.9999
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
37.539%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8628
smaller = more stable mixing
VEC
5.400
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
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998344
Reference Citation
The crystal structure and related material properties of CsAgBr3 were obtained from the Materials Project database (MP-ID: mp-998344, 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_CsAgBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49483283
_cell_length_b 5.49782536
_cell_length_c 5.49448165
_cell_angle_alpha 89.97403467
_cell_angle_beta 89.94622685
_cell_angle_gamma 89.94686603
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAgBr3
_chemical_formula_sum 'Cs1 Ag1 Br3'
_cell_volume 165.98610336
_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 0.99401100 0.00043100 0.00146400 1.0
Ag Ag1 1 0.48473600 0.49916000 0.49533900 1.0
Br Br2 1 0.48696400 0.99929200 0.49471500 1.0
Br Br3 1 0.98485000 0.50290200 0.50297500 1.0
Br Br4 1 0.48943600 0.49821500 0.99550600 1.0
