NaHo(Cu2P)4

高熵材料 HEA

MP-ID: mp-3295462 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

NaHo(Cu2P)4

MP-ID

mp-3295462

Elements

Sites

Density

7.0022

g/cm³

Volume

194.50

Å³

Cell a

7.2055

Cell b

7.2055

Cell c

3.7470

α Angle

90.00

β Angle

90.00

γ Angle

88.89

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
12.29	7.2041	85.4	(1,0,0)
17.24	5.1444	3.4	(1,1,0)
17.58	5.0453	2.9	(1,-1,0)
23.75	3.7470	9.3	(0,0,1)
24.72	3.6021	2.3	(0,2,0)
24.72	3.6021	2.3	(2,0,0)
26.82	3.3242	6.0	(1,0,1)
27.47	3.2471	6.7	(2,1,0)
27.91	3.1970	20.3	(2,-1,0)
29.49	3.0287	37.9	(1,1,1)
34.54	2.5968	7.0	(0,2,1)
34.54	2.5968	7.0	(2,0,1)
34.88	2.5722	5.1	(2,2,0)
35.59	2.5226	4.2	(2,-2,0)
36.62	2.4539	97.4	(2,1,1)
36.96	2.4321	100.0	(2,-1,1)
37.45	2.4014	2.6	(0,3,0)
37.45	2.4014	2.6	(3,0,0)
39.32	2.2916	46.5	(3,1,0)
39.80	2.2650	21.6	(1,-3,0)
39.80	2.2650	21.6	(3,-1,0)
42.64	2.1206	18.6	(2,2,1)
43.23	2.0926	67.6	(2,-2,1)
44.96	2.0162	10.4	(2,3,0)

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Energy Properties

Formation Energy/atom

-0.43997

eV/atom

Energy/atom

-11.81341

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.8134

eV/atom

Volume/atom

13.89

Å³

c/a Ratio

0.5200

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 · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.4062

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.896%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3495

smaller = more stable mixing

VEC

8.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.957

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmyo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295462

Reference Citation

The crystal structure and related material properties of NaHo(Cu2P)4 were obtained from the Materials Project database (MP-ID: mp-3295462, 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_NaHo(Cu2P)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.20549783
_cell_length_b   7.20549898
_cell_length_c   3.74697430
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   88.88580634
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHo(Cu2P)4
_chemical_formula_sum   'Na1 Ho1 Cu8 P4'
_cell_volume   194.50315299
_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
  Na  Na0  1  0.50000000  0.50000000  0.50000000  1.0
  Ho  Ho1  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.66414497  0.91595883  0.50000000  1.0
  Cu  Cu3  1  0.16490029  0.58347072  0.00000000  1.0
  Cu  Cu4  1  0.41652928  0.83509971  0.00000000  1.0
  Cu  Cu5  1  0.91595883  0.66414497  0.50000000  1.0
  Cu  Cu6  1  0.83509971  0.41652928  0.00000000  1.0
  Cu  Cu7  1  0.58347072  0.16490029  0.00000000  1.0
  Cu  Cu8  1  0.08404117  0.33585503  0.50000000  1.0
  Cu  Cu9  1  0.33585503  0.08404117  0.50000000  1.0
  P  P10  1  0.27722051  0.27722051  0.00000000  1.0
  P  P11  1  0.72277949  0.72277949  0.00000000  1.0
  P  P12  1  0.78406633  0.21593367  0.50000000  1.0
  P  P13  1  0.21593367  0.78406633  0.50000000  1.0

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