Ca4SiAsPd28

高熵材料 HEA

MP-ID: mp-3293297 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

Ca4SiAsPd28

MP-ID

mp-3293297

Elements

Sites

Density

9.7103

g/cm³

Volume

554.59

Å³

Cell a

8.8850

Cell b

8.8850

Cell c

7.0252

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4mm

Point Group

4mm

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
12.60	7.0252	4.8	(0,0,1)
14.10	6.2827	1.3	(1,1,0)
18.95	4.6831	33.7	(1,1,1)
19.99	4.4425	7.6	(2,0,0)
25.36	3.5126	2.6	(0,0,2)
25.76	3.4586	1.8	(2,1,1)
28.41	3.1413	1.3	(2,2,0)
31.85	2.8097	3.6	(3,1,0)
32.50	2.7554	5.2	(2,0,2)
32.82	2.7291	2.3	(3,0,1)
34.38	2.6088	20.9	(3,1,1)
38.44	2.3416	82.3	(2,2,2)
38.72	2.3254	76.0	(3,2,1)
39.81	2.2644	23.4	(1,0,3)
39.81	2.2642	100.0	(3,0,2)
40.62	2.2213	20.4	(4,0,0)
41.14	2.1943	11.6	(1,1,3)
42.69	2.1179	10.4	(4,0,1)
43.20	2.0942	26.6	(3,3,0)
43.70	2.0716	26.7	(2,0,3)
43.95	2.0602	48.6	(4,1,1)
44.93	2.0175	21.7	(2,1,3)
45.66	1.9868	4.4	(4,2,0)
47.56	1.9118	34.9	(4,2,1)

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Energy Properties

Formation Energy/atom

-0.41479

eV/atom

Energy/atom

-20.84206

eV/atom

Energy above Hull

0.0002

eV/atom

Uncorrected Energy

-20.8421

eV/atom

Volume/atom

16.31

Å³

c/a Ratio

0.7907

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0060

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.824

Element Family

4d-TM

Solute Fraction

0.176

Interstitial Fraction

0.029

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6191

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.1472

J/mol·K

Ω Parameter

0.3250

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.274%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3865

smaller = more stable mixing

VEC

8.676

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.216

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4466

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjth

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293297

Reference Citation

The crystal structure and related material properties of Ca4SiAsPd28 were obtained from the Materials Project database (MP-ID: mp-3293297, 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…

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Raw CIF Data

# generated using pymatgen
data_Ca4SiAsPd28
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.88502485
_cell_length_b   8.88502485
_cell_length_c   7.02519276
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4SiAsPd28
_chemical_formula_sum   'Ca4 Si1 As1 Pd28'
_cell_volume   554.59447442
_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  0.50000000  0.00000000  0.93729842  1.0
  Ca  Ca1  1  0.00000000  0.50000000  0.06071123  1.0
  Ca  Ca2  1  0.00000000  0.00000000  0.50121558  1.0
  Ca  Ca3  1  0.50000000  0.50000000  0.50121558  1.0
  Si  Si4  1  0.00000000  0.50000000  0.55127745  1.0
  As  As5  1  0.50000000  0.00000000  0.45029502  1.0
  Pd  Pd6  1  0.32985569  0.82985569  0.62038009  1.0
  Pd  Pd7  1  0.32985569  0.17014431  0.62038009  1.0
  Pd  Pd8  1  0.67014431  0.82985569  0.62038009  1.0
  Pd  Pd9  1  0.67014431  0.17014431  0.62038009  1.0
  Pd  Pd10  1  0.16536306  0.66536306  0.38262465  1.0
  Pd  Pd11  1  0.16536306  0.33463694  0.38262465  1.0
  Pd  Pd12  1  0.83463694  0.66536306  0.38262465  1.0
  Pd  Pd13  1  0.83463694  0.33463694  0.38262465  1.0
  Pd  Pd14  1  0.50000000  0.76677824  0.25334638  1.0
  Pd  Pd15  1  0.50000000  0.23322176  0.25334638  1.0
  Pd  Pd16  1  0.26677824  0.00000000  0.25334638  1.0
  Pd  Pd17  1  0.73322176  0.00000000  0.25334638  1.0
  Pd  Pd18  1  0.00000000  0.72967369  0.74121108  1.0
  Pd  Pd19  1  0.00000000  0.27032631  0.74121108  1.0
  Pd  Pd20  1  0.22967369  0.50000000  0.74121108  1.0
  Pd  Pd21  1  0.77032631  0.50000000  0.74121108  1.0
  Pd  Pd22  1  0.50000000  0.34856025  0.85832724  1.0
  Pd  Pd23  1  0.50000000  0.65143975  0.85832724  1.0
  Pd  Pd24  1  0.84856025  0.00000000  0.85832724  1.0
  Pd  Pd25  1  0.15143975  0.00000000  0.85832724  1.0
  Pd  Pd26  1  0.00000000  0.15145196  0.14423316  1.0
  Pd  Pd27  1  0.00000000  0.84854804  0.14423316  1.0
  Pd  Pd28  1  0.65145196  0.50000000  0.14423316  1.0
  Pd  Pd29  1  0.34854804  0.50000000  0.14423316  1.0
  Pd  Pd30  1  0.24828398  0.74828398  0.99937484  1.0
  Pd  Pd31  1  0.24828398  0.25171602  0.99937484  1.0
  Pd  Pd32  1  0.75171602  0.74828398  0.99937484  1.0
  Pd  Pd33  1  0.75171602  0.25171602  0.99937484  1.0

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