ThB2Pd2C

High-Entropy Materials HEA

MP-ID: mp-1025041 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

ThB2Pd2C

MP-ID

mp-1025041

Elements

Sites

Density

9.9118

g/cm³

Volume

80.17

Å³

Cell a

6.0400

Cell b

6.0400

Cell c

6.0400

α Angle

142.76

β Angle

142.76

γ Angle

53.68

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 22)

2θ	d (Å)	I	hkl
24.51	3.6314	55.8	(1,0,0)
33.25	2.6946	31.4	(2,2,-2)
34.11	2.6289	31.6	(2,1,-1)
36.94	2.4334	100.0	(1,1,0)
47.13	1.9284	26.9	(1,-1,1)
48.37	1.8817	11.4	(3,2,-2)
53.83	1.7032	14.8	(1,0,1)
58.89	1.5682	24.5	(3,1,-1)
59.44	1.5549	13.3	(2,1,0)
61.85	1.5002	23.0	(3,3,-2)
65.24	1.4300	4.1	(4,3,-3)
68.85	1.3636	8.6	(0,0,2)
69.81	1.3473	4.1	(4,4,-4)
69.84	1.3468	7.9	(3,2,-1)
74.30	1.2766	2.9	(2,-1,1)
78.64	1.2167	10.6	(2,2,0)
79.12	1.2105	3.0	(3,0,0)
80.79	1.1896	20.7	(2,0,1)
84.31	1.1487	4.2	(4,3,-2)
84.76	1.1437	2.3	(5,4,-4)
88.54	1.1045	9.0	(5,3,-3)
88.56	1.1042	2.2	(4,1,-1)

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Energy Properties

Formation Energy/atom

-0.52111

eV/atom

Energy/atom

-24.52713

eV/atom

Energy above Hull

0.1054

eV/atom

Uncorrected Energy

-7.2341

eV/atom

Volume/atom

13.36

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

1.3030

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.453%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3781

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.209

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadblgy aaadokhj aaadwaco aaaeprqb aaafbjav

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025041

Reference Citation

The crystal structure and related material properties of ThB2Pd2C were obtained from the Materials Project database (MP-ID: mp-1025041, 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_ThB2Pd2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04000088
_cell_length_b   6.04000088
_cell_length_c   6.04000088
_cell_angle_alpha   142.76191442
_cell_angle_beta   142.76191442
_cell_angle_gamma   53.68275603
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThB2Pd2C
_chemical_formula_sum   'Th1 B2 Pd2 C1'
_cell_volume   80.16601673
_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
  Th  Th0  1  0.50000000  0.50000000  0.00000000  1.0
  B  B1  1  0.13787800  0.13787800  0.00000000  1.0
  B  B2  1  0.86212200  0.86212200  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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