Nd3Y(HfPt)4

高熵材料 HEA

MP-ID: mp-3293952 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Nd3Y(HfPt)4

MP-ID

mp-3293952

Elements

Sites

Density

11.9032

g/cm³

Volume

281.23

Å³

Cell a

4.6389

Cell b

7.7616

Cell c

7.8113

α Angle

90.65

β Angle

90.00

γ Angle

90.00

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
16.01	5.5367	22.9	(0,1,-1)
16.19	5.4747	21.1	(0,1,1)
22.29	3.9885	22.6	(1,0,1)
22.77	3.9054	12.8	(0,0,2)
22.92	3.8805	7.9	(0,2,0)
25.04	3.5558	8.8	(1,1,-1)
25.16	3.5392	2.3	(1,1,1)
25.42	3.5045	1.8	(0,1,-2)
25.65	3.4729	2.2	(0,1,2)
25.75	3.4598	2.3	(0,2,1)
30.02	2.9764	26.2	(1,2,0)
32.01	2.7963	86.3	(1,1,-2)
32.09	2.7894	59.6	(1,2,-1)
32.20	2.7802	91.4	(1,1,2)
32.28	2.7734	59.4	(1,2,1)
32.34	2.7683	11.2	(0,2,-2)
32.72	2.7373	8.2	(0,2,2)
36.27	2.4768	7.6	(0,1,-3)
36.46	2.4641	41.9	(0,3,-1)
36.53	2.4601	6.5	(0,1,3)
36.72	2.4476	44.2	(0,3,1)
37.85	2.3772	2.0	(1,2,-2)
38.83	2.3195	100.0	(2,0,0)
39.70	2.2705	94.7	(1,0,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.91190

eV/atom

Energy/atom

-42.17225

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.1723

eV/atom

Volume/atom

23.44

Å³

c/a Ratio

1.6839

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4643

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001650

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.3808

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.425%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4987

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-55.871

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfksm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293952

Reference Citation

The crystal structure and related material properties of Nd3Y(HfPt)4 were obtained from the Materials Project database (MP-ID: mp-3293952, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Nd3Y(HfPt)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63891301
_cell_length_b   7.76154889
_cell_length_c   7.81131492
_cell_angle_alpha   90.64548215
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Y(HfPt)4
_chemical_formula_sum   'Nd3 Y1 Hf4 Pt4'
_cell_volume   281.22971866
_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  0.25000000  0.53579345  0.83269536  1.0
  Nd  Nd1  1  0.75000000  0.96504202  0.33625862  1.0
  Nd  Nd2  1  0.75000000  0.46450657  0.16300997  1.0
  Y  Y3  1  0.25000000  0.03958503  0.67162686  1.0
  Hf  Hf4  1  0.25000000  0.13853881  0.07850548  1.0
  Hf  Hf5  1  0.25000000  0.63771943  0.42280878  1.0
  Hf  Hf6  1  0.75000000  0.86303420  0.91970974  1.0
  Hf  Hf7  1  0.75000000  0.36000129  0.57588307  1.0
  Pt  Pt8  1  0.25000000  0.29185376  0.40316372  1.0
  Pt  Pt9  1  0.25000000  0.79714073  0.10170686  1.0
  Pt  Pt10  1  0.75000000  0.70577461  0.60068711  1.0
  Pt  Pt11  1  0.75000000  0.20101210  0.89394541  1.0

Get direct link