CsCoN

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1029491 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

CsCoN

MP-ID

mp-1029491

Elements

Sites

Density

5.0699

g/cm³

Volume

269.68

Å³

Cell a

3.5195

Cell b

7.2747

Cell c

10.5332

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
20.82	4.2660	1.3	(0,1,2)
24.47	3.6373	35.4	(0,2,0)
25.91	3.4381	22.2	(0,2,1)
28.22	3.1620	100.0	(0,1,3)
29.44	3.0339	66.4	(1,1,1)
29.85	2.9929	7.9	(0,2,2)
30.55	2.9262	34.0	(1,0,2)
32.99	2.7148	9.9	(1,1,2)
36.28	2.4761	6.5	(0,1,4)
36.54	2.4594	19.5	(1,2,1)
38.08	2.3631	7.1	(0,3,1)
38.26	2.3522	4.7	(1,1,3)
39.53	2.2800	22.3	(1,2,2)
40.97	2.2026	4.3	(0,3,2)
42.89	2.1085	10.9	(1,0,4)
44.13	2.0522	1.1	(1,2,3)
44.75	2.0251	2.1	(1,1,4)
44.79	2.0235	2.5	(0,1,5)
45.42	1.9968	1.6	(1,3,0)
45.46	1.9953	2.6	(0,3,3)
46.28	1.9619	9.6	(1,3,1)
48.77	1.8671	17.9	(1,3,2)
50.00	1.8241	11.5	(1,2,4)
50.96	1.7922	7.4	(0,4,1)

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Energy Properties

Formation Energy/atom

0.00227

eV/atom

Energy/atom

-15.82154

eV/atom

Energy above Hull

0.0987

eV/atom

Uncorrected Energy

-5.4136

eV/atom

Volume/atom

22.47

Å³

c/a Ratio

2.9928

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5141

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005610

μB/Å³

Elastic Properties

K_VRH

24.172

GPa

G_VRH

11.342

GPa

Young's Modulus E

29.424

GPa

Poisson Ratio ν

0.297

Pugh Ratio K/G

2.131

Vickers Hardness Est.

0.416

GPa

Ductility

Brittle

Anisotropy

-2.099

Lame λ

16.611

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cs · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.5568

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.960%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9187

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.661

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.364

Family

Cs-rich Multi-Component

Matrix Element

Cs · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-2.0990

Homogeneous Poisson ν

0.2970

Debye Temperature

248.9

Sound Velocity

1,670.1

m/s

Homogeneity

0.2970

Related Tasks

Related computation task IDs (3)

aaacgpaq aaadbqki aaadvjtm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029491

Reference Citation

The crystal structure and related material properties of CsCoN were obtained from the Materials Project database (MP-ID: mp-1029491, 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_CsCoN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51949600
_cell_length_b   7.27468500
_cell_length_c   10.53320300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsCoN
_chemical_formula_sum   'Cs4 Co4 N4'
_cell_volume   269.68396384
_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  0.25000000  0.04552700  0.67754100  1.0
  Cs  Cs1  1  0.25000000  0.45447300  0.17754100  1.0
  Cs  Cs2  1  0.75000000  0.95447300  0.32245900  1.0
  Cs  Cs3  1  0.75000000  0.54552700  0.82245900  1.0
  Co  Co4  1  0.25000000  0.60109200  0.52145100  1.0
  Co  Co5  1  0.25000000  0.89890800  0.02145100  1.0
  Co  Co6  1  0.75000000  0.39890800  0.47854900  1.0
  Co  Co7  1  0.75000000  0.10109200  0.97854900  1.0
  N  N8  1  0.25000000  0.15041100  0.96699700  1.0
  N  N9  1  0.25000000  0.34958900  0.46699700  1.0
  N  N10  1  0.75000000  0.84958900  0.03300300  1.0
  N  N11  1  0.75000000  0.65041100  0.53300300  1.0

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