Ce2Cu(NO)2

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-1022723 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ce2Cu(NO)2

MP-ID

mp-1022723

Elements

Sites

Density

7.2101

g/cm³

Volume

93.00

Å³

Cell a

6.6366

Cell b

6.6366

Cell c

6.6366

α Angle

145.57

β Angle

145.57

γ Angle

49.48

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
23.83	3.7347	15.8	(1,0,-1)
29.64	3.0137	2.0	(2,2,-2)
31.86	2.8089	100.0	(2,1,-2)
32.23	2.7775	35.0	(1,-1,0)
44.07	2.0548	1.3	(3,2,-3)
44.35	2.0424	15.2	(3,1,-2)
45.13	2.0091	7.9	(3,3,-3)
46.22	1.9640	25.3	(1,-1,1)
52.65	1.7383	3.8	(2,-1,-1)
55.88	1.6454	2.0	(3,1,-3)
56.53	1.6279	14.8	(4,2,-3)
57.24	1.6096	36.9	(3,0,-2)
58.52	1.5772	5.8	(4,3,-4)
61.54	1.5069	1.1	(4,4,-4)
66.59	1.4044	9.6	(4,2,-4)
67.44	1.3887	7.6	(2,-2,0)
74.90	1.2678	4.4	(5,4,-5)
76.52	1.2449	7.7	(3,0,-3)
76.73	1.2421	6.3	(2,-2,1)
77.64	1.2297	5.2	(5,2,-4)
80.31	1.1955	1.9	(5,3,-5)
84.33	1.1484	4.3	(4,0,-3)
84.88	1.1424	4.9	(5,1,-3)
88.40	1.1058	2.4	(5,5,-6)

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Energy Properties

Formation Energy/atom

-1.82636

eV/atom

Energy/atom

-7.90431

eV/atom

Energy above Hull

0.3845

eV/atom

Uncorrected Energy

-7.7080

eV/atom

Volume/atom

13.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0345

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000370

μB/Å³

Elastic Properties

K_VRH

145.569

GPa

G_VRH

60.588

GPa

Young's Modulus E

159.619

GPa

Poisson Ratio ν

0.317

Pugh Ratio K/G

2.403

Vickers Hardness Est.

4.913

GPa

Ductility

Brittle

Anisotropy

1.496

Lame λ

105.177

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

0.1293

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.515%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9634

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.316

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.4960

Homogeneous Poisson ν

0.3170

Debye Temperature

419.2

Sound Velocity

3,245.1

m/s

Homogeneity

0.3170

Related Tasks

Related computation task IDs (5)

aaadcbtx aaadopqp aaadvzpm aaaepncz aaafbicf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022723

Reference Citation

The crystal structure and related material properties of Ce2Cu(NO)2 were obtained from the Materials Project database (MP-ID: mp-1022723, 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_Ce2Cu(NO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63658582
_cell_length_b   6.63658582
_cell_length_c   6.63658582
_cell_angle_alpha   145.57313690
_cell_angle_beta   145.57313690
_cell_angle_gamma   49.48123566
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2Cu(NO)2
_chemical_formula_sum   'Ce2 Cu1 N2 O2'
_cell_volume   92.99616592
_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
  Ce  Ce0  1  0.65110400  0.65110400  0.00000000  1.0
  Ce  Ce1  1  0.34889600  0.34889600  0.00000000  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  N  N3  1  0.25000000  0.75000000  0.50000000  1.0
  N  N4  1  0.75000000  0.25000000  0.50000000  1.0
  O  O5  1  0.00000000  0.50000000  0.50000000  1.0
  O  O6  1  0.50000000  0.00000000  0.50000000  1.0

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