YB2Pd2C

High-Entropy Materials HEA

MP-ID: mp-1024989 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

YB2Pd2C

MP-ID

mp-1024989

Elements

Sites

Density

7.2057

g/cm³

Volume

77.29

Å³

Cell a

6.0103

Cell b

6.0103

Cell c

6.0103

α Angle

143.24

β Angle

143.24

γ Angle

52.97

Space Group

I4/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
16.48	5.3796	26.8	(1,1,-1)
24.91	3.5750	13.4	(1,0,-1)
33.31	2.6898	31.9	(2,2,-2)
33.43	2.6802	6.7	(1,-1,0)
34.43	2.6051	11.2	(2,1,-2)
37.49	2.3989	100.0	(2,0,-1)
47.91	1.8986	8.5	(3,1,-2)
48.01	1.8952	26.8	(1,-1,1)
48.66	1.8713	3.5	(3,2,-3)
50.92	1.7932	1.3	(3,3,-3)
51.10	1.7875	5.9	(2,0,-2)
54.83	1.6744	3.5	(2,-1,-1)
59.68	1.5493	23.1	(3,1,-3)
60.40	1.5325	4.2	(3,0,-2)
62.30	1.4904	22.7	(4,2,-3)
69.95	1.3449	4.1	(4,4,-4)
70.24	1.3401	8.2	(2,-2,0)
70.75	1.3316	2.3	(4,1,-3)
72.58	1.3025	1.8	(4,2,-4)
72.72	1.3004	2.0	(3,-1,-1)
79.78	1.2021	1.3	(5,3,-4)
79.99	1.1995	9.6	(4,0,-2)
80.06	1.1986	1.2	(2,-2,1)
82.44	1.1699	19.2	(3,-1,-2)

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Energy Properties

Formation Energy/atom

-0.48665

eV/atom

Energy/atom

-7.06309

eV/atom

Energy above Hull

0.0665

eV/atom

Uncorrected Energy

-7.0631

eV/atom

Volume/atom

12.88

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0047

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.4613

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.453%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4049

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-55.815

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadbnfq aaadoocp aaadwebt aaaeptre aaafblnx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024989

Reference Citation

The crystal structure and related material properties of YB2Pd2C were obtained from the Materials Project database (MP-ID: mp-1024989, 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_YB2Pd2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01027654
_cell_length_b   6.01027654
_cell_length_c   6.01027654
_cell_angle_alpha   143.23954113
_cell_angle_beta   143.23954113
_cell_angle_gamma   52.96597680
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YB2Pd2C
_chemical_formula_sum   'Y1 B2 Pd2 C1'
_cell_volume   77.28696292
_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  0.50000000  0.50000000  0.00000000  1.0
  B  B1  1  0.13716700  0.13716700  0.00000000  1.0
  B  B2  1  0.86283300  0.86283300  0.00000000  1.0
  Pd  Pd3  1  0.75000000  0.25000000  0.50000000  1.0
  Pd  Pd4  1  0.25000000  0.75000000  0.50000000  1.0
  C  C5  1  0.00000000  0.00000000  0.00000000  1.0

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