Nd(Zn2Pt)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295417 · Space group: P4_2/mnm (#136)

Materials Project API

Basic Information

Formula

Nd(Zn2Pt)2

MP-ID

mp-3295417

Elements

Sites

Density

10.9099

g/cm³

Volume

242.32

Å³

Cell a

7.5842

Cell b

7.5842

Cell c

4.2128

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mnm

Point Group

4/mmm

Crystal System

Tetragonal

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
23.46	3.7921	23.3	(2,0,0)
24.17	3.6828	1.4	(1,0,1)
26.28	3.3918	13.1	(2,1,0)
26.91	3.3129	50.5	(1,1,1)
33.42	2.6814	48.8	(2,2,0)
33.93	2.6419	78.7	(2,1,1)
37.50	2.3983	19.8	(3,1,0)
39.85	2.2621	31.1	(2,2,1)
41.66	2.1677	18.7	(3,0,1)
42.94	2.1064	42.6	(0,0,2)
43.42	2.0843	100.0	(3,1,1)
47.98	1.8961	3.4	(4,0,0)
48.36	1.8819	5.0	(3,2,1)
49.50	1.8414	6.6	(2,0,2)
49.56	1.8394	26.8	(4,1,0)
51.04	1.7894	4.5	(2,1,2)
51.09	1.7876	3.7	(3,3,0)
54.08	1.6959	1.7	(4,2,0)
54.43	1.6858	4.2	(4,1,1)
55.47	1.6564	23.5	(2,2,2)
55.87	1.6456	3.4	(3,3,1)
58.30	1.5827	10.5	(3,1,2)
58.69	1.5732	1.6	(4,2,1)
61.09	1.5169	1.4	(5,0,0)

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Energy Properties

Formation Energy/atom

-0.71799

eV/atom

Energy/atom

-24.72311

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.7231

eV/atom

Volume/atom

17.31

Å³

c/a Ratio

0.5555

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Zn · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.2818

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.193%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3729

smaller = more stable mixing

VEC

10.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.824

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmwv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295417

Reference Citation

The crystal structure and related material properties of Nd(Zn2Pt)2 were obtained from the Materials Project database (MP-ID: mp-3295417, 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…

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Raw CIF Data

# generated using pymatgen
data_Nd(Zn2Pt)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.58422525
_cell_length_b   7.58422525
_cell_length_c   4.21284408
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd(Zn2Pt)2
_chemical_formula_sum   'Nd2 Zn8 Pt4'
_cell_volume   242.32478251
_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
  Nd  Nd0  1  0.50000000  0.50000000  0.50000000  1.0
  Nd  Nd1  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn2  1  0.35154413  0.09400607  0.50000000  1.0
  Zn  Zn3  1  0.64845587  0.90599393  0.50000000  1.0
  Zn  Zn4  1  0.85154413  0.40599393  0.00000000  1.0
  Zn  Zn5  1  0.14845587  0.59400607  0.00000000  1.0
  Zn  Zn6  1  0.09400607  0.35154413  0.50000000  1.0
  Zn  Zn7  1  0.90599393  0.64845587  0.50000000  1.0
  Zn  Zn8  1  0.40599393  0.85154413  0.00000000  1.0
  Zn  Zn9  1  0.59400607  0.14845587  0.00000000  1.0
  Pt  Pt10  1  0.78229770  0.21770230  0.50000000  1.0
  Pt  Pt11  1  0.21770230  0.78229770  0.50000000  1.0
  Pt  Pt12  1  0.28229770  0.28229770  0.00000000  1.0
  Pt  Pt13  1  0.71770230  0.71770230  0.00000000  1.0

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