Ho2Cu7P4Pd

高熵材料 HEA

MP-ID: mp-3295440 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ho2Cu7P4Pd

MP-ID

mp-3295440

Elements

Sites

Density

8.4131

g/cm³

Volume

198.36

Å³

Cell a

7.1953

Cell b

7.2403

Cell c

3.8076

α Angle

90.00

β Angle

90.00

γ Angle

90.23

Space Group

Point Group

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
12.22	7.2403	1.8	(0,1,0)
12.30	7.1953	2.5	(1,0,0)
17.34	5.1138	7.8	(1,-1,0)
17.41	5.0936	3.2	(1,1,0)
24.59	3.6201	22.9	(0,2,0)
24.75	3.5976	13.9	(2,0,0)
26.45	3.3700	19.1	(0,1,1)
26.48	3.3654	32.4	(1,0,1)
27.54	3.2391	1.9	(1,-2,0)
27.63	3.2288	1.2	(1,2,0)
29.24	3.0540	8.8	(1,-1,1)
29.28	3.0497	13.8	(1,1,1)
35.10	2.5569	11.3	(2,-2,0)
35.24	2.5468	15.7	(2,2,0)
36.42	2.4671	75.1	(1,-2,1)
36.49	2.4626	99.6	(1,2,1)
36.50	2.4618	100.0	(2,-1,1)
36.57	2.4572	84.5	(2,1,1)
39.33	2.2909	43.6	(1,-3,0)
39.43	2.2854	29.8	(1,3,0)
39.53	2.2795	39.3	(3,-1,0)
39.63	2.2741	42.2	(3,1,0)
42.59	2.1227	44.5	(2,-2,1)
42.71	2.1169	41.0	(2,2,1)

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Energy Properties

Formation Energy/atom

-0.64622

eV/atom

Energy/atom

-14.97900

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.9790

eV/atom

Volume/atom

14.17

Å³

c/a Ratio

0.5292

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

Cu · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7357

J/mol·K

Ω Parameter

1.1308

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.532%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3074

smaller = more stable mixing

VEC

9.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.884

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmxs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295440

Reference Citation

The crystal structure and related material properties of Ho2Cu7P4Pd were obtained from the Materials Project database (MP-ID: mp-3295440, 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_Ho2Cu7P4Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19532802
_cell_length_b   7.24033998
_cell_length_c   3.80759753
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.22756256
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho2Cu7P4Pd
_chemical_formula_sum   'Ho2 Cu7 P4 Pd1'
_cell_volume   198.36140117
_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
  Ho  Ho0  1  0.99737666  0.99999617  0.00000000  1.0
  Ho  Ho1  1  0.50119040  0.50079234  0.50000000  1.0
  Cu  Cu2  1  0.16403680  0.58246235  0.00000000  1.0
  Cu  Cu3  1  0.40820132  0.83441317  0.00000000  1.0
  Cu  Cu4  1  0.92214927  0.65558699  0.50000000  1.0
  Cu  Cu5  1  0.83655198  0.41523287  0.00000000  1.0
  Cu  Cu6  1  0.58369587  0.16941145  0.00000000  1.0
  Cu  Cu7  1  0.08600176  0.33503823  0.50000000  1.0
  Cu  Cu8  1  0.32986161  0.08608522  0.50000000  1.0
  P  P9  1  0.28549015  0.28626698  0.00000000  1.0
  P  P10  1  0.71468154  0.70763044  0.00000000  1.0
  P  P11  1  0.78685321  0.22455812  0.50000000  1.0
  P  P12  1  0.21476520  0.78641562  0.50000000  1.0
  Pd  Pd13  1  0.66914424  0.91611105  0.50000000  1.0

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