CsNiBr3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080570 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CsNiBr3

MP-ID

mp-1080570

Elements

Sites

Density

4.6159

g/cm³

Volume

310.32

Å³

Cell a

7.5561

Cell b

7.5561

Cell c

6.2761

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.53	6.5438	14.4	(0,1,-1,0)
13.53	6.5438	14.4	(1,0,-1,0)
13.53	6.5438	14.4	(1,-1,0,0)
19.60	4.5296	8.2	(1,0,-1,-1)
19.60	4.5296	8.2	(1,0,-1,1)
19.60	4.5296	4.1	(1,-1,0,-1)
19.60	4.5296	4.1	(1,-1,0,1)
23.55	3.7781	13.1	(1,1,-2,0)
23.55	3.7780	13.1	(1,-2,1,0)
23.55	3.7780	13.1	(2,-1,-1,0)
27.26	3.2719	9.6	(0,2,-2,0)
27.26	3.2719	9.6	(2,0,-2,0)
27.26	3.2719	9.6	(2,-2,0,0)
28.44	3.1381	57.8	(0,0,0,2)
30.82	2.9013	50.0	(0,2,-2,1)
30.82	2.9013	50.0	(2,0,-2,-1)
30.82	2.9013	100.0	(2,0,-2,1)
30.82	2.9013	50.0	(2,-2,0,-1)
30.82	2.9013	50.0	(2,-2,0,1)
31.62	2.8295	2.1	(0,1,-1,2)
31.62	2.8295	2.1	(1,0,-1,-2)
31.62	2.8295	6.3	(1,0,-1,2)
31.62	2.8295	2.1	(1,-1,0,2)
39.80	2.2648	14.9	(0,2,-2,2)

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Energy Properties

Formation Energy/atom

-1.29610

eV/atom

Energy/atom

-3.61589

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.6473

eV/atom

Volume/atom

31.03

Å³

c/a Ratio

0.8306

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

39.236%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8646

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.534

Family

Br-rich Multi-Component

Matrix Element

Br · 0.600

Related Tasks

Related computation task IDs (6)

aaadjsbi aaadngsh aaadsxhq aaaeuecr aaafxgae aaagazac

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080570

Reference Citation

The crystal structure and related material properties of CsNiBr3 were obtained from the Materials Project database (MP-ID: mp-1080570, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CsNiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55607498
_cell_length_b   7.55607759
_cell_length_c   6.27613375
_cell_angle_alpha   89.99994798
_cell_angle_beta   90.00005080
_cell_angle_gamma   119.99973702
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsNiBr3
_chemical_formula_sum   'Cs2 Ni2 Br6'
_cell_volume   310.32491166
_cell_formula_units_Z   2
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  0.33333296  0.66666688  0.75000017  1.0
  Cs  Cs1  1  0.66666719  0.33333289  0.25000066  1.0
  Ni  Ni2  1  -0.00000009  0.00000013  0.50000011  1.0
  Ni  Ni3  1  -0.00000026  0.00000018  -0.00000009  1.0
  Br  Br4  1  0.15492903  0.84507287  0.25000227  1.0
  Br  Br5  1  0.15492790  0.30985394  0.25000058  1.0
  Br  Br6  1  0.69014635  0.84507200  0.25000059  1.0
  Br  Br7  1  0.84507160  0.15492822  0.74999912  1.0
  Br  Br8  1  0.84507230  0.69014608  0.74999937  1.0
  Br  Br9  1  0.30985403  0.15492781  0.74999921  1.0

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