NdHo2As4Pd7

高熵材料 HEA

MP-ID: mp-3295376 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

NdHo2As4Pd7

MP-ID

mp-3295376

Elements

Sites

Density

10.0620

g/cm³

Volume

250.64

Å³

Cell a

8.0686

Cell b

8.0686

Cell c

9.6220

α Angle

55.83

β Angle

55.83

γ Angle

29.44

Space Group

C2/m

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
11.30	7.8334	13.8	(0,0,1)
11.79	7.5091	5.2	(1,1,1)
13.94	6.3532	1.1	(1,1,0)
22.57	3.9403	2.8	(1,1,-1)
23.32	3.8146	3.8	(2,2,1)
23.59	3.7713	5.8	(1,0,1)
29.04	3.0751	1.3	(2,2,3)
29.68	3.0096	10.1	(2,1,2)
30.34	2.9459	41.9	(2,1,0)
34.34	2.6111	25.0	(0,0,3)
34.52	2.5981	7.7	(3,3,2)
35.24	2.5465	82.0	(1,0,-2)
35.24	2.5465	82.0	(0,1,-2)
35.56	2.5247	62.4	(2,1,3)
35.88	2.5030	33.3	(3,3,3)
36.25	2.4782	70.1	(3,2,2)
36.25	2.4782	70.1	(2,3,2)
36.67	2.4505	19.9	(2,1,-1)
36.67	2.4505	19.9	(1,2,-1)
36.98	2.4306	2.8	(3,3,1)
37.32	2.4092	6.6	(3,2,1)
37.32	2.4092	6.6	(2,3,1)
37.42	2.4032	42.5	(2,2,4)
37.89	2.3746	4.3	(0,1,3)

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Energy Properties

Formation Energy/atom

-1.00254

eV/atom

Energy/atom

-23.48354

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.4835

eV/atom

Volume/atom

17.90

Å³

c/a Ratio

1.1925

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0062

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

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

1.6766

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.061%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4079

smaller = more stable mixing

VEC

7.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.092

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmvg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295376

Reference Citation

The crystal structure and related material properties of NdHo2As4Pd7 were obtained from the Materials Project database (MP-ID: mp-3295376, 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_NdHo2As4Pd7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.06860107
_cell_length_b   8.06860031
_cell_length_c   9.62202766
_cell_angle_alpha   55.82941156
_cell_angle_beta   55.82941681
_cell_angle_gamma   29.43743137
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdHo2As4Pd7
_chemical_formula_sum   'Nd1 Ho2 As4 Pd7'
_cell_volume   250.63632049
_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
  Nd  Nd0  1  0.00000000  0.00000000  0.00000000  1.0
  Ho  Ho1  1  0.67780147  0.67780147  0.32949676  1.0
  Ho  Ho2  1  0.32219853  0.32219853  0.67050324  1.0
  As  As3  1  0.33784294  0.33784294  0.25628783  1.0
  As  As4  1  0.66215706  0.66215706  0.74371217  1.0
  As  As5  1  0.89248163  0.89248163  0.81869612  1.0
  As  As6  1  0.10751837  0.10751837  0.18130388  1.0
  Pd  Pd7  1  0.30697214  0.30697214  0.02438569  1.0
  Pd  Pd8  1  0.69302786  0.69302786  0.97561431  1.0
  Pd  Pd9  1  0.51265279  0.51265279  0.70234487  1.0
  Pd  Pd10  1  0.83381238  0.83381238  0.42995041  1.0
  Pd  Pd11  1  0.48734721  0.48734721  0.29765513  1.0
  Pd  Pd12  1  0.16618762  0.16618762  0.57004959  1.0
  Pd  Pd13  1  0.00000000  0.00000000  0.50000000  1.0

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