YbNiC2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1064469 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

YbNiC2

MP-ID

mp-1064469

Elements

Sites

Density

9.2636

g/cm³

Volume

45.84

Å³

Cell a

3.7074

Cell b

3.7074

Cell c

3.4702

α Angle

90.00

β Angle

90.00

γ Angle

106.01

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
24.99	3.5635	35.4	(1,0,0)
25.67	3.4702	7.5	(0,0,1)
30.18	2.9611	23.3	(1,-1,0)
36.13	2.4861	100.0	(1,0,1)
40.03	2.2525	24.3	(1,-1,1)
40.43	2.2308	18.6	(1,1,0)
48.51	1.8765	5.5	(1,1,1)
50.56	1.8053	17.8	(2,-1,0)
51.28	1.7818	14.3	(2,0,0)
52.76	1.7351	10.4	(0,0,2)
57.55	1.6015	11.0	(2,-1,1)
58.21	1.5850	13.8	(2,0,1)
59.23	1.5600	7.2	(1,0,2)
61.99	1.4970	6.4	(1,-1,2)
62.76	1.4806	1.5	(2,-2,0)
64.62	1.4424	3.5	(2,1,0)
68.51	1.3696	7.8	(1,1,2)
68.96	1.3618	7.6	(2,-2,1)
70.73	1.3319	13.3	(2,1,1)
76.09	1.2510	10.3	(2,-1,2)
76.66	1.2431	8.6	(2,0,2)
77.36	1.2336	1.4	(3,-1,0)
80.93	1.1878	3.6	(3,0,0)
83.10	1.1623	9.4	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.46605

eV/atom

Energy/atom

-17.56744

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.5674

eV/atom

Volume/atom

11.46

Å³

c/a Ratio

0.9360

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

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

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

1.1604

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.750%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5958

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Interstitial Alloy

Matrix Element

C · 0.500

Related Tasks

Related computation task IDs (5)

aaacioth aaadrlhf aaaeutyd aaafxiiz aaahbals

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1064469

Reference Citation

The crystal structure and related material properties of YbNiC2 were obtained from the Materials Project database (MP-ID: mp-1064469, 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_YbNiC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.70735975
_cell_length_b   3.70735975
_cell_length_c   3.47016777
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   106.01378084
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbNiC2
_chemical_formula_sum   'Yb1 Ni1 C2'
_cell_volume   45.84496058
_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
  Yb  Yb0  1  0.00155082  0.99844918  0.00000000  1.0
  Ni  Ni1  1  0.61113652  0.38886348  0.50000000  1.0
  C  C2  1  0.45511030  0.85279764  0.50000000  1.0
  C  C3  1  0.14720236  0.54488970  0.50000000  1.0

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