Ho2Cu2SiPd12

高熵材料 HEA

MP-ID: mp-3293751 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

Ho2Cu2SiPd12

MP-ID

mp-3293751

Elements

Sites

Density

11.0341

g/cm³

Volume

530.36

Å³

Cell a

8.7312

Cell b

8.7312

Cell c

6.9570

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

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
12.72	6.9570	1.2	(0,0,1)
14.35	6.1739	1.5	(1,1,0)
16.29	5.4410	1.6	(1,0,1)
19.22	4.6178	1.1	(1,1,1)
20.34	4.3656	5.1	(2,0,0)
24.07	3.6978	1.4	(2,0,1)
31.71	2.8216	2.0	(2,2,1)
32.43	2.7610	3.4	(3,1,0)
32.92	2.7205	1.6	(2,0,2)
34.96	2.5663	76.2	(3,1,1)
39.01	2.3089	85.3	(2,2,2)
39.40	2.2870	71.7	(3,2,1)
40.24	2.2413	36.4	(1,0,3)
40.41	2.2322	100.0	(3,0,2)
41.36	2.1828	26.7	(4,0,0)
41.60	2.1709	18.1	(1,1,3)
43.45	2.0827	7.7	(4,0,1)
44.00	2.0580	21.9	(3,3,0)
44.23	2.0480	20.3	(2,0,3)
44.73	2.0259	27.2	(4,1,1)
45.49	1.9939	8.7	(2,1,3)
45.99	1.9734	4.0	(3,3,1)
48.42	1.8797	19.8	(4,2,1)
49.14	1.8541	2.5	(2,2,3)

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Energy Properties

Formation Energy/atom

-0.61215

eV/atom

Energy/atom

-22.48012

eV/atom

Energy above Hull

0.0011

eV/atom

Uncorrected Energy

-22.4801

eV/atom

Volume/atom

15.60

Å³

c/a Ratio

0.7968

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.706

Element Family

4d-TM

Solute Fraction

0.294

Interstitial Fraction

0.059

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9161

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6162

J/mol·K

Ω Parameter

1.6332

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.105%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3141

smaller = more stable mixing

VEC

9.882

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.176

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkkt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293751

Reference Citation

The crystal structure and related material properties of Ho2Cu2SiPd12 were obtained from the Materials Project database (MP-ID: mp-3293751, 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_Ho2Cu2SiPd12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.73118862
_cell_length_b   8.73118862
_cell_length_c   6.95699046
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho2Cu2SiPd12
_chemical_formula_sum   'Ho4 Cu4 Si2 Pd24'
_cell_volume   530.35680839
_cell_formula_units_Z   2
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
  Ho  Ho0  1  0.50000000  0.00000000  0.92673765  1.0
  Ho  Ho1  1  0.00000000  0.50000000  0.07326235  1.0
  Ho  Ho2  1  0.00000000  0.00000000  0.50000000  1.0
  Ho  Ho3  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu4  1  0.25000000  0.75000000  0.00000000  1.0
  Cu  Cu5  1  0.25000000  0.25000000  0.00000000  1.0
  Cu  Cu6  1  0.75000000  0.75000000  0.00000000  1.0
  Cu  Cu7  1  0.75000000  0.25000000  0.00000000  1.0
  Si  Si8  1  0.50000000  0.00000000  0.43946972  1.0
  Si  Si9  1  0.00000000  0.50000000  0.56053028  1.0
  Pd  Pd10  1  0.33383396  0.83383396  0.61662834  1.0
  Pd  Pd11  1  0.33383396  0.16616604  0.61662834  1.0
  Pd  Pd12  1  0.66616604  0.83383396  0.61662834  1.0
  Pd  Pd13  1  0.66616604  0.16616604  0.61662834  1.0
  Pd  Pd14  1  0.16616604  0.66616604  0.38337166  1.0
  Pd  Pd15  1  0.16616604  0.33383396  0.38337166  1.0
  Pd  Pd16  1  0.83383396  0.66616604  0.38337166  1.0
  Pd  Pd17  1  0.83383396  0.33383396  0.38337166  1.0
  Pd  Pd18  1  0.50000000  0.76713710  0.24946241  1.0
  Pd  Pd19  1  0.50000000  0.23286290  0.24946241  1.0
  Pd  Pd20  1  0.26713710  0.00000000  0.24946241  1.0
  Pd  Pd21  1  0.73286290  0.00000000  0.24946241  1.0
  Pd  Pd22  1  0.00000000  0.73286290  0.75053759  1.0
  Pd  Pd23  1  0.00000000  0.26713710  0.75053759  1.0
  Pd  Pd24  1  0.23286290  0.50000000  0.75053759  1.0
  Pd  Pd25  1  0.76713710  0.50000000  0.75053759  1.0
  Pd  Pd26  1  0.50000000  0.34106500  0.86265188  1.0
  Pd  Pd27  1  0.50000000  0.65893500  0.86265188  1.0
  Pd  Pd28  1  0.84106500  0.00000000  0.86265188  1.0
  Pd  Pd29  1  0.15893500  0.00000000  0.86265188  1.0
  Pd  Pd30  1  0.00000000  0.15893500  0.13734812  1.0
  Pd  Pd31  1  0.00000000  0.84106500  0.13734812  1.0
  Pd  Pd32  1  0.65893500  0.50000000  0.13734812  1.0
  Pd  Pd33  1  0.34106500  0.50000000  0.13734812  1.0

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