CsCrI3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-580597 · Space group: Pbcn (#60)

Materials Project API

Basic Information

Formula

CsCrI3

MP-ID

mp-580597

Elements

Sites

Density

4.5596

g/cm³

Volume

823.96

Å³

Cell a

7.0446

Cell b

8.2880

Cell c

14.1125

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcn

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
12.39	7.1467	8.4	(0,1,1)
12.54	7.0562	4.4	(0,0,2)
20.79	4.2721	2.4	(1,1,2)
21.72	4.0911	1.9	(0,1,3)
24.92	3.5733	11.7	(0,2,2)
25.24	3.5281	8.4	(0,0,4)
25.29	3.5223	30.7	(2,0,0)
27.52	3.2417	3.1	(2,1,0)
28.00	3.1868	100.0	(1,2,2)
28.29	3.1546	43.1	(1,0,4)
30.34	2.9457	1.2	(2,1,2)
35.80	2.5085	21.1	(2,2,2)
36.03	2.4927	13.5	(2,0,4)
41.99	2.1517	3.0	(3,1,2)
42.31	2.1360	1.6	(2,2,4)
42.47	2.1287	1.6	(2,1,5)
43.69	2.0720	11.8	(0,4,0)
44.28	2.0456	21.9	(0,2,6)
46.26	1.9624	20.5	(3,2,2)
46.45	1.9548	8.8	(3,0,4)
47.78	1.9038	1.3	(2,1,6)
47.81	1.9026	2.1	(3,1,4)
51.12	1.7867	2.4	(0,4,4)
51.15	1.7859	8.7	(2,4,0)

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Energy Properties

Formation Energy/atom

-1.03479

eV/atom

Energy/atom

-4.06140

eV/atom

Energy above Hull

0.0566

eV/atom

Uncorrected Energy

-3.8340

eV/atom

Volume/atom

41.20

Å³

c/a Ratio

2.0033

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0044

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019420

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 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

30.581%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7549

smaller = more stable mixing

VEC

4.400

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

0.496

Family

I-rich Multi-Component

Matrix Element

I · 0.600

Related Tasks

Related computation task IDs (4)

aaadofjv aaadvsmz aaaedtzd aaaeqdla

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-580597

Reference Citation

The crystal structure and related material properties of CsCrI3 were obtained from the Materials Project database (MP-ID: mp-580597, 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_CsCrI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04458400
_cell_length_b   8.28795100
_cell_length_c   14.11246600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsCrI3
_chemical_formula_sum   'Cs4 Cr4 I12'
_cell_volume   823.95868430
_cell_formula_units_Z   4
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  0.75000000  0.00000000  0.66619500  1.0
  Cs  Cs1  1  0.25000000  0.00000000  0.33380500  1.0
  Cs  Cs2  1  0.75000000  0.50000000  0.16619500  1.0
  Cs  Cs3  1  0.25000000  0.50000000  0.83380500  1.0
  Cr  Cr4  1  0.50000000  0.00000000  0.00000000  1.0
  Cr  Cr5  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr6  1  0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr7  1  0.50000000  0.50000000  0.50000000  1.0
  I  I8  1  0.28483600  0.75572200  0.08278800  1.0
  I  I9  1  0.71516400  0.25572200  0.41721200  1.0
  I  I10  1  0.21516400  0.24427800  0.08278800  1.0
  I  I11  1  0.78483600  0.75572200  0.91721200  1.0
  I  I12  1  0.28483600  0.74427800  0.58278800  1.0
  I  I13  1  0.71516400  0.24427800  0.91721200  1.0
  I  I14  1  0.75000000  0.00000000  0.15607400  1.0
  I  I15  1  0.21516400  0.25572200  0.58278800  1.0
  I  I16  1  0.25000000  0.50000000  0.34392600  1.0
  I  I17  1  0.75000000  0.50000000  0.65607400  1.0
  I  I18  1  0.25000000  0.00000000  0.84392600  1.0
  I  I19  1  0.78483600  0.74427800  0.41721200  1.0

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