NaCeMg6O8

High-Entropy Materials HEA

MP-ID: mp-1031011 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

NaCeMg6O8

MP-ID

mp-1031011

Elements

Sites

Density

3.9569

g/cm³

Volume

183.36

Å³

Cell a

9.0545

Cell b

4.5001

Cell c

4.5001

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/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
9.77	9.0545	65.2	(1,0,0)
19.61	4.5272	21.7	(2,0,0)
19.73	4.5001	38.3	(0,1,0)
22.06	4.0298	61.8	(1,1,0)
27.96	3.1916	33.2	(2,1,0)
28.04	3.1821	16.5	(0,1,1)
29.60	3.0182	15.8	(3,0,0)
29.76	3.0021	39.3	(1,1,1)
34.45	2.6033	48.7	(2,1,1)
35.82	2.5066	18.5	(3,1,0)
39.82	2.2636	45.8	(4,0,0)
40.07	2.2501	100.0	(0,2,0)
41.23	2.1898	3.9	(3,1,1)
41.35	2.1836	8.7	(1,2,0)
44.82	2.0222	9.2	(4,1,0)
44.99	2.0149	10.1	(2,2,0)
45.05	2.0125	9.1	(0,2,1)
46.21	1.9646	17.7	(1,2,1)
49.41	1.8445	10.1	(4,1,1)
49.57	1.8390	13.8	(2,2,1)
50.60	1.8039	14.1	(3,2,0)
54.63	1.6800	5.3	(5,1,0)
54.83	1.6744	11.1	(3,2,1)
57.78	1.5958	54.5	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.79907

eV/atom

Energy/atom

-6.33939

eV/atom

Energy above Hull

0.2334

eV/atom

Uncorrected Energy

-5.9959

eV/atom

Volume/atom

11.46

Å³

c/a Ratio

0.4970

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7931

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

2.0718

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.494%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1046

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.973

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgreh aaacgrhl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1031011

Reference Citation

The crystal structure and related material properties of NaCeMg6O8 were obtained from the Materials Project database (MP-ID: mp-1031011, 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_NaCeMg6O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.05445533
_cell_length_b   4.50009846
_cell_length_c   4.50009846
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCeMg6O8
_chemical_formula_sum   'Na1 Ce1 Mg6 O8'
_cell_volume   183.36074404
_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
  Na  Na0  1  0.50000000  0.00000000  -0.00000000  1.0
  Ce  Ce1  1  -0.00000000  0.00000000  -0.00000000  1.0
  Mg  Mg2  1  -0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg4  1  0.27732752  0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.72267248  -0.00000000  0.50000000  1.0
  Mg  Mg6  1  0.27732752  0.50000000  -0.00000000  1.0
  Mg  Mg7  1  0.72267248  0.50000000  0.00000000  1.0
  O  O8  1  0.25145357  -0.00000000  0.00000000  1.0
  O  O9  1  0.74854643  0.00000000  -0.00000000  1.0
  O  O10  1  0.24913469  0.50000000  0.50000000  1.0
  O  O11  1  0.75086531  0.50000000  0.50000000  1.0
  O  O12  1  -0.00000000  0.00000000  0.50000000  1.0
  O  O13  1  0.50000000  0.00000000  0.50000000  1.0
  O  O14  1  0.00000000  0.50000000  -0.00000000  1.0
  O  O15  1  0.50000000  0.50000000  -0.00000000  1.0

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