CaSiPd

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8842 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

CaSiPd

MP-ID

mp-8842

Elements

Sites

Density

4.9072

g/cm³

Volume

236.31

Å³

Cell a

5.7706

Cell b

5.9037

Cell c

7.3489

α Angle

109.29

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
16.80	5.2779	80.0	(0,1,-1)
20.02	4.4362	23.9	(1,0,1)
22.18	4.0085	54.4	(1,1,0)
22.83	3.8946	25.5	(1,1,-1)
25.69	3.4682	16.4	(0,0,2)
28.24	3.1605	52.7	(1,1,1)
30.99	2.8853	1.5	(2,0,0)
32.13	2.7862	1.7	(0,2,0)
33.64	2.6640	100.0	(2,0,1)
33.97	2.6390	7.8	(0,2,-2)
34.20	2.6220	58.0	(1,2,-1)
35.02	2.5622	1.6	(2,1,0)
35.46	2.5317	1.1	(2,1,-1)
35.79	2.5090	54.1	(1,2,0)
36.84	2.4398	52.8	(0,1,-3)
37.47	2.3999	33.1	(1,2,-2)
38.13	2.3600	78.0	(1,1,2)
40.13	2.2472	3.1	(1,1,-3)
40.47	2.2289	96.5	(2,1,-2)
41.77	2.1626	9.5	(1,2,1)
42.10	2.1463	8.1	(1,0,3)
44.71	2.0271	22.9	(1,2,-3)
46.23	1.9636	17.2	(0,3,-1)
47.20	1.9258	2.7	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.81478

eV/atom

Energy/atom

-13.73895

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.7390

eV/atom

Volume/atom

19.69

Å³

c/a Ratio

1.2735

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

65.660

GPa

G_VRH

32.776

GPa

Young's Modulus E

84.301

GPa

Poisson Ratio ν

0.286

Pugh Ratio K/G

2.003

Vickers Hardness Est.

3.833

GPa

Ductility

Brittle

Anisotropy

0.648

Lame λ

43.809

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2403

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.612%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5099

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-58.661

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Ca-rich Multi-Component

Matrix Element

Ca · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6480

Homogeneous Poisson ν

0.2860

Debye Temperature

317.6

Sound Velocity

2,881.7

m/s

Homogeneity

0.2860

Related Tasks

Related computation task IDs (5)

aaadmxsd aaaelmnl aaaetytl aaaezlmc aaafcdhc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8842

Reference Citation

The crystal structure and related material properties of CaSiPd were obtained from the Materials Project database (MP-ID: mp-8842, 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_CaSiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77057466
_cell_length_b   5.90367351
_cell_length_c   7.34884784
_cell_angle_alpha   109.28671926
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSiPd
_chemical_formula_sum   'Ca4 Si4 Pd4'
_cell_volume   236.30684495
_cell_formula_units_Z   4
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  0.12805507  0.31843297  0.11525038  1.0
  Ca  Ca1  1  0.37194493  0.81843297  0.61525038  1.0
  Ca  Ca2  1  0.87194493  0.68156703  0.88474962  1.0
  Ca  Ca3  1  0.62805507  0.18156703  0.38474962  1.0
  Si  Si4  1  0.61861107  0.17360475  0.95291541  1.0
  Si  Si5  1  0.38138893  0.82639525  0.04708459  1.0
  Si  Si6  1  0.11861107  0.32639525  0.54708459  1.0
  Si  Si7  1  0.88138893  0.67360475  0.45291541  1.0
  Pd  Pd8  1  0.61200027  0.57398357  0.18837854  1.0
  Pd  Pd9  1  0.38799973  0.42601643  0.81162146  1.0
  Pd  Pd10  1  0.88799973  0.07398357  0.68837854  1.0
  Pd  Pd11  1  0.11200027  0.92601643  0.31162146  1.0

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