LaB2Pd2C

High-Entropy Materials HEA

MP-ID: mp-1024956 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

LaB2Pd2C

MP-ID

mp-1024956

Elements

Sites

Density

7.8428

g/cm³

Volume

81.60

Å³

Cell a

5.9004

Cell b

5.9004

Cell c

5.9004

α Angle

140.74

β Angle

140.74

γ Angle

56.73

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
17.08	5.1920	7.0	(1,1,-1)
24.03	3.7036	28.8	(1,0,-1)
31.93	2.8032	1.5	(1,-1,0)
34.40	2.6073	17.8	(2,1,-2)
34.55	2.5960	27.2	(2,2,-2)
36.42	2.4666	100.0	(2,0,-1)
45.78	1.9821	28.5	(1,-1,1)
47.75	1.9047	2.4	(3,1,-2)
49.20	1.8518	1.7	(2,0,-2)
49.55	1.8397	5.5	(3,2,-3)
52.35	1.7476	7.8	(2,-1,-1)
58.49	1.5779	7.6	(3,0,-2)
58.59	1.5754	23.3	(3,1,-3)
63.14	1.4726	20.6	(4,2,-3)
66.74	1.4016	8.9	(2,-2,0)
67.40	1.3894	1.7	(4,3,-4)
69.74	1.3484	4.0	(4,1,-3)
72.05	1.3109	1.5	(2,-1,-2)
72.87	1.2980	3.4	(4,4,-4)
77.29	1.2345	1.7	(3,0,-3)
77.38	1.2333	10.1	(4,0,-2)
78.49	1.2186	20.5	(3,-1,-2)
85.31	1.1377	1.8	(5,2,-4)
87.50	1.1149	1.1	(4,1,-4)

Get direct link

Energy Properties

Formation Energy/atom

-0.55133

eV/atom

Energy/atom

-17.26893

eV/atom

Energy above Hull

0.0585

eV/atom

Uncorrected Energy

-6.8390

eV/atom

Volume/atom

13.60

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0030

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

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

0.4996

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.479%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4459

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-49.308

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadautb aaadolxu aaadwbqt aaaespnn aaafbmmn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024956

Reference Citation

The crystal structure and related material properties of LaB2Pd2C were obtained from the Materials Project database (MP-ID: mp-1024956, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LaB2Pd2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.90041678
_cell_length_b   5.90041678
_cell_length_c   5.90041678
_cell_angle_alpha   140.74148954
_cell_angle_beta   140.74148954
_cell_angle_gamma   56.72916413
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaB2Pd2C
_chemical_formula_sum   'La1 B2 Pd2 C1'
_cell_volume   81.59554763
_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
  La  La0  1  0.50000000  0.50000000  0.00000000  1.0
  B  B1  1  0.14241000  0.14241000  0.00000000  1.0
  B  B2  1  0.85759000  0.85759000  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

Get direct link