CeSiNO2

High-Entropy Materials HEA

MP-ID: mp-651175 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

CeSiNO2

MP-ID

mp-651175

Elements

Sites

Density

5.0557

g/cm³

Volume

422.14

Å³

Cell a

7.0773

Cell b

7.0773

Cell c

9.7317

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
14.45	6.1291	2.5	(1,0,-1,0)
18.23	4.8659	30.6	(0,0,0,2)
23.34	3.8109	3.1	(1,0,-1,2)
25.17	3.5386	47.3	(2,-1,-1,0)
26.81	3.3256	5.6	(2,-1,-1,1)
31.25	2.8619	100.0	(2,-1,-1,2)
36.95	2.4329	11.5	(0,0,0,4)
44.34	2.0430	27.0	(3,0,-3,0)
45.23	2.0048	32.1	(2,-1,-1,4)
48.32	1.8837	25.4	(3,0,-3,2)
51.66	1.7693	7.4	(4,-2,-2,0)
55.24	1.6628	20.4	(4,-2,-2,2)
59.04	1.5646	12.6	(3,0,-3,4)
63.05	1.4745	15.7	(2,-1,-1,6)
65.20	1.4309	10.0	(4,-2,-2,4)
70.40	1.3375	9.2	(5,-1,-4,0)
73.42	1.2897	11.6	(5,-1,-4,2)
74.73	1.2703	4.8	(3,0,-3,6)
78.65	1.2165	1.9	(0,0,0,8)
80.30	1.1956	7.7	(4,-2,-2,6)
81.62	1.1796	2.8	(6,-3,-3,0)
82.26	1.1721	15.0	(5,-1,-4,4)
84.16	1.1504	4.2	(2,-1,-1,8)
84.52	1.1463	6.7	(6,-3,-3,2)

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Energy Properties

Formation Energy/atom

-2.57190

eV/atom

Energy/atom

-8.49119

eV/atom

Energy above Hull

0.2991

eV/atom

Uncorrected Energy

-8.2164

eV/atom

Volume/atom

14.07

Å³

c/a Ratio

1.3751

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014220

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.2175

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.905%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9257

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.824

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadcdzm aaadochb aaadwfki aaaeqfmz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-651175

Reference Citation

The crystal structure and related material properties of CeSiNO2 were obtained from the Materials Project database (MP-ID: mp-651175, 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_CeSiNO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07727394
_cell_length_b   7.07727394
_cell_length_c   9.73173900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999940
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeSiNO2
_chemical_formula_sum   'Ce6 Si6 N6 O12'
_cell_volume   422.13668860
_cell_formula_units_Z   6
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  0.00000000  0.00000000  0.00000000  1.0
  Ce  Ce1  1  0.33333300  0.66666700  0.50000000  1.0
  Ce  Ce2  1  0.66666700  0.33333300  0.00000000  1.0
  Ce  Ce3  1  0.66666700  0.33333300  0.50000000  1.0
  Ce  Ce4  1  0.33333300  0.66666700  0.00000000  1.0
  Ce  Ce5  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si6  1  0.75068300  0.00000000  0.25000000  1.0
  Si  Si7  1  0.24931700  0.24931700  0.25000000  1.0
  Si  Si8  1  0.75068300  0.75068300  0.75000000  1.0
  Si  Si9  1  0.00000000  0.75068300  0.25000000  1.0
  Si  Si10  1  0.24931700  0.00000000  0.75000000  1.0
  Si  Si11  1  0.00000000  0.24931700  0.75000000  1.0
  N  N12  1  0.00000000  0.22881400  0.25000000  1.0
  N  N13  1  0.22881400  0.00000000  0.25000000  1.0
  N  N14  1  0.77118600  0.77118600  0.25000000  1.0
  N  N15  1  0.00000000  0.77118600  0.75000000  1.0
  N  N16  1  0.77118600  0.00000000  0.75000000  1.0
  N  N17  1  0.22881400  0.22881400  0.75000000  1.0
  O  O18  1  0.36890400  0.00000000  0.60228100  1.0
  O  O19  1  0.00000000  0.63109600  0.10228100  1.0
  O  O20  1  0.63109600  0.63109600  0.60228100  1.0
  O  O21  1  0.00000000  0.36890400  0.60228100  1.0
  O  O22  1  0.00000000  0.63109600  0.39771900  1.0
  O  O23  1  0.36890400  0.36890400  0.39771900  1.0
  O  O24  1  0.00000000  0.36890400  0.89771900  1.0
  O  O25  1  0.36890400  0.36890400  0.10228100  1.0
  O  O26  1  0.63109600  0.63109600  0.89771900  1.0
  O  O27  1  0.63109600  0.00000000  0.10228100  1.0
  O  O28  1  0.36890400  0.00000000  0.89771900  1.0
  O  O29  1  0.63109600  0.00000000  0.39771900  1.0

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