Ce2AlNO3

High-Entropy Materials HEA

MP-ID: mp-1025275 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

Ce2AlNO3

MP-ID

mp-1025275

Elements

Sites

Density

7.0333

g/cm³

Volume

87.17

Å³

Cell a

6.7549

Cell b

6.7549

Cell c

6.7549

α Angle

147.81

β Angle

147.81

γ Angle

46.17

Space Group

I4mm

Point Group

4mm

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
14.25	6.2140	1.9	(1,1,-1)
24.83	3.5861	45.6	(1,0,0)
28.73	3.1070	18.8	(2,2,-2)
32.22	2.7783	100.0	(2,1,-1)
33.85	2.6484	61.4	(0,0,1)
36.89	2.4364	9.9	(1,1,0)
43.70	2.0713	13.9	(3,3,-3)
43.71	2.0710	2.9	(3,2,-2)
44.98	2.0155	39.4	(2,2,-1)
48.62	1.8727	31.5	(1,-1,1)
55.34	1.6600	10.9	(1,0,1)
56.39	1.6316	16.3	(3,3,-2)
57.44	1.6043	16.3	(4,3,-3)
57.46	1.6039	11.2	(3,1,-1)
59.50	1.5535	1.8	(4,4,-4)
59.53	1.5529	36.2	(2,1,0)
67.42	1.3891	14.0	(4,2,-2)
67.42	1.3890	1.5	(3,2,-1)
70.24	1.3400	2.2	(4,4,-3)
71.21	1.3242	9.4	(0,0,2)
73.03	1.2956	2.3	(5,4,-4)
76.68	1.2428	1.7	(5,5,-5)
76.72	1.2422	2.1	(2,-1,1)
78.51	1.2184	13.2	(4,3,-2)

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Energy Properties

Formation Energy/atom

-2.99131

eV/atom

Energy/atom

-8.53440

eV/atom

Energy above Hull

0.1527

eV/atom

Uncorrected Energy

-8.2400

eV/atom

Volume/atom

12.45

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5645

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017950

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

0.1718

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.998%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0373

smaller = more stable mixing

VEC

3.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.101

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadopqv aaadwfdh aaadylan aaaeptua aaafbnna

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025275

Reference Citation

The crystal structure and related material properties of Ce2AlNO3 were obtained from the Materials Project database (MP-ID: mp-1025275, 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_Ce2AlNO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75485144
_cell_length_b   6.75485144
_cell_length_c   6.75485144
_cell_angle_alpha   147.80908057
_cell_angle_beta   147.80908057
_cell_angle_gamma   46.16728160
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2AlNO3
_chemical_formula_sum   'Ce2 Al1 N1 O3'
_cell_volume   87.17078536
_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  0.51768700  0.51768700  0.00000000  1.0
  Ce  Ce1  1  0.81171000  0.81171000  0.00000000  1.0
  Al  Al2  1  0.15977600  0.15977600  0.00000000  1.0
  N  N3  1  0.99607600  0.99607600  0.00000000  1.0
  O  O4  1  0.66905200  0.16905200  0.50000000  1.0
  O  O5  1  0.16905200  0.66905200  0.50000000  1.0
  O  O6  1  0.32934700  0.32934700  0.00000000  1.0

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