YNiC2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1066566 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

YNiC2

MP-ID

mp-1066566

Elements

Sites

Density

5.8827

g/cm³

Volume

48.44

Å³

Cell a

3.7387

Cell b

3.7387

Cell c

3.6105

α Angle

90.00

β Angle

90.00

γ Angle

106.28

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
24.81	3.5888	12.4	(1,0,0)
29.87	2.9912	17.5	(1,-1,0)
35.26	2.5453	100.0	(1,0,1)
39.11	2.3034	20.1	(1,-1,1)
40.21	2.2428	17.5	(1,1,0)
50.06	1.8222	17.2	(2,-1,0)
50.56	1.8053	11.9	(0,0,2)
50.89	1.7944	12.5	(2,0,0)
56.58	1.6268	7.3	(2,-1,1)
57.11	1.6127	2.7	(1,0,2)
57.34	1.6069	10.7	(2,0,1)
59.84	1.5456	5.1	(1,-1,2)
64.21	1.4506	2.0	(2,1,0)
66.49	1.4063	7.5	(1,1,2)
67.83	1.3818	7.2	(2,-2,1)
69.88	1.3460	12.3	(2,1,1)
73.90	1.2825	9.9	(2,-1,2)
74.57	1.2727	7.5	(2,0,2)
80.25	1.1963	2.7	(3,0,0)
81.89	1.1764	8.6	(3,-1,1)
83.65	1.1561	3.6	(3,-2,0)
85.00	1.1411	7.1	(1,0,3)
85.51	1.1356	2.5	(3,0,1)
85.96	1.1308	1.7	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.31569

eV/atom

Energy/atom

-8.00349

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.4848

eV/atom

Volume/atom

12.11

Å³

c/a Ratio

0.9657

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3051

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.036%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5496

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-79.129

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (5)

aaacisjy aaadrcka aaaehgbq aaaeunaw aaafwwsg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1066566

Reference Citation

The crystal structure and related material properties of YNiC2 were obtained from the Materials Project database (MP-ID: mp-1066566, 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_YNiC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73866525
_cell_length_b   3.73866525
_cell_length_c   3.61051776
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   106.27565704
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YNiC2
_chemical_formula_sum   'Y1 Ni1 C2'
_cell_volume   48.44396724
_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
  Y  Y0  1  0.00313647  0.99686353  -0.00000000  1.0
  Ni  Ni1  1  0.61343209  0.38656791  0.50000000  1.0
  C  C2  1  0.45584038  0.84940894  0.50000000  1.0
  C  C3  1  0.15059106  0.54415962  0.50000000  1.0

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