Ca2BePd6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200890 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ca2BePd6

MP-ID

mp-3200890

Elements

Sites

Density

8.1361

g/cm³

Volume

148.52

Å³

Cell a

5.9443

Cell b

5.9443

Cell c

5.9443

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
18.28	4.8535	2.7	(1,0,0)
21.14	4.2032	5.4	(1,1,0)
21.14	4.2032	10.8	(1,0,1)
30.07	2.9721	9.8	(1,0,-1)
37.05	2.4267	33.3	(2,0,0)
37.05	2.4267	100.0	(0,2,0)
43.04	2.1016	22.2	(2,2,0)
43.04	2.1016	44.4	(2,0,2)
47.12	1.9286	2.0	(2,-1,0)
48.42	1.8797	1.1	(2,1,-1)
48.42	1.8797	5.3	(2,-1,1)
53.39	1.7160	4.4	(2,-1,-1)
56.92	1.6178	4.0	(2,2,-1)
62.50	1.4861	41.5	(2,0,-2)
66.77	1.4011	1.0	(3,3,0)
66.77	1.4011	2.0	(3,-1,0)
74.93	1.2673	3.8	(4,2,0)
74.93	1.2673	18.9	(2,2,-2)
74.93	1.2673	22.6	(2,0,4)
78.89	1.2134	10.1	(4,0,0)
78.89	1.2134	3.4	(0,4,0)
81.83	1.1771	1.8	(3,-2,0)
86.67	1.1234	1.6	(3,-1,-2)
89.56	1.0944	1.3	(3,2,-2)

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Energy Properties

Formation Energy/atom

-0.64590

eV/atom

Energy/atom

-17.99893

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.9989

eV/atom

Volume/atom

16.50

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Pd · 0.667

Element Family

4d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.2372

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.659%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5008

smaller = more stable mixing

VEC

7.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.788

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.667

Related Tasks

Related computation task IDs (1)

aaahadbe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200890

Reference Citation

The crystal structure and related material properties of Ca2BePd6 were obtained from the Materials Project database (MP-ID: mp-3200890, 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_Ca2BePd6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94427129
_cell_length_b   5.94427089
_cell_length_c   5.94427064
_cell_angle_alpha   60.00000141
_cell_angle_beta   60.00000366
_cell_angle_gamma   59.99999707
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BePd6
_chemical_formula_sum   'Ca2 Be1 Pd6'
_cell_volume   148.51858338
_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
  Ca  Ca0  1  0.25000000  0.25000000  0.25000000  1.0
  Ca  Ca1  1  0.75000000  0.75000000  0.75000000  1.0
  Be  Be2  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd3  1  0.76213878  0.23786122  0.23786122  1.0
  Pd  Pd4  1  0.23786122  0.76213878  0.23786122  1.0
  Pd  Pd5  1  0.76213878  0.76213878  0.23786122  1.0
  Pd  Pd6  1  0.23786122  0.23786122  0.76213878  1.0
  Pd  Pd7  1  0.76213878  0.23786122  0.76213878  1.0
  Pd  Pd8  1  0.23786122  0.76213878  0.76213878  1.0

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