Ce2C(NO)2

高熵材料 HEA

MP-ID: mp-1025352 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Ce2C(NO)2

MP-ID

mp-1025352

Elements

Sites

Density

5.2641

g/cm³

Volume

111.12

Å³

Cell a

3.9174

Cell b

3.9174

Cell c

8.3612

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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
10.58	8.3612	68.0	(0,0,0,1)
21.25	4.1806	25.9	(0,0,0,2)
26.27	3.3925	24.3	(1,0,-1,0)
28.39	3.1436	100.0	(1,0,-1,1)
28.39	3.1436	50.0	(1,-1,0,1)
32.12	2.7871	26.4	(0,0,0,3)
34.03	2.6343	61.7	(1,0,-1,2)
41.95	2.1535	31.4	(1,0,-1,3)
43.28	2.0903	1.7	(0,0,0,4)
46.36	1.9587	45.6	(2,-1,-1,0)
47.69	1.9071	10.7	(2,-1,-1,1)
51.34	1.7796	35.8	(1,0,-1,4)
51.53	1.7737	15.1	(2,-1,-1,2)
54.06	1.6963	3.7	(2,0,-2,0)
54.90	1.6722	2.6	(0,0,0,5)
55.26	1.6624	23.0	(2,0,-2,1)
57.51	1.6025	10.1	(1,1,-2,3)
57.51	1.6025	20.1	(2,-1,-1,3)
58.74	1.5718	9.0	(2,0,-2,2)
58.74	1.5718	4.5	(2,-2,0,2)
61.86	1.4999	10.8	(1,0,-1,5)
64.29	1.4490	5.5	(2,0,-2,3)
64.29	1.4490	2.7	(2,-2,0,3)
65.28	1.4293	2.6	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

-2.22543

eV/atom

Energy/atom

-9.03649

eV/atom

Energy above Hull

0.0832

eV/atom

Uncorrected Energy

-8.8402

eV/atom

Volume/atom

15.87

Å³

c/a Ratio

2.1344

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9945

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017950

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.429

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

0.1916

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.380%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9375

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.916

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadoqjc aaadurgx aaadypnc aaaesnvp aaafbivp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025352

Reference Citation

The crystal structure and related material properties of Ce2C(NO)2 were obtained from the Materials Project database (MP-ID: mp-1025352, 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_Ce2C(NO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91735170
_cell_length_b   3.91735170
_cell_length_c   8.36116600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999492
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2C(NO)2
_chemical_formula_sum   'Ce2 C1 N2 O2'
_cell_volume   111.11754257
_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  0.33333300  0.66666700  0.32199100  1.0
  Ce  Ce1  1  0.66666700  0.33333300  0.67800900  1.0
  C  C2  1  0.00000000  0.00000000  0.00000000  1.0
  N  N3  1  0.00000000  0.00000000  0.14796600  1.0
  N  N4  1  0.00000000  0.00000000  0.85203400  1.0
  O  O5  1  0.33333300  0.66666700  0.60484400  1.0
  O  O6  1  0.66666700  0.33333300  0.39515600  1.0

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