Na(PPt4)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203605 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Na(PPt4)2

MP-ID

mp-3203605

Elements

Sites

Density

15.5733

g/cm³

Volume

175.47

Å³

Cell a

6.2118

Cell b

6.2118

Cell c

9.2159

α Angle

123.71

β Angle

123.71

γ Angle

37.52

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
11.85	7.4668	37.2	(0,0,1)
15.09	5.8697	10.9	(1,1,-1)
18.62	4.7656	15.9	(1,1,0)
23.83	3.7334	1.7	(0,0,2)
24.40	3.6486	7.2	(1,0,-1)
27.48	3.2459	5.9	(1,1,1)
29.97	2.9820	4.2	(1,0,-2)
32.04	2.7932	2.0	(2,2,-1)
36.09	2.4889	24.0	(0,0,3)
36.12	2.4867	74.4	(2,1,0)
37.62	2.3912	100.0	(2,1,-3)
37.75	2.3828	3.5	(2,2,0)
38.00	2.3679	11.6	(1,0,2)
38.80	2.3208	4.4	(1,0,-3)
40.25	2.2404	2.1	(1,1,-4)
40.29	2.2386	2.3	(2,2,-4)
43.30	2.0894	30.3	(2,1,1)
44.85	2.0208	3.4	(3,2,-2)
45.40	1.9976	34.6	(1,-1,0)
45.44	1.9959	11.1	(2,1,-4)
45.55	1.9913	4.9	(3,2,-3)
46.29	1.9613	1.2	(2,2,1)
46.41	1.9566	26.9	(3,3,-3)
47.09	1.9298	2.6	(1,-1,1)

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Energy Properties

Formation Energy/atom

-0.43330

eV/atom

Energy/atom

-39.83967

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.8397

eV/atom

Volume/atom

15.95

Å³

c/a Ratio

1.4836

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.727

Element Family

5d-TM

Solute Fraction

0.273

Interstitial Fraction

0.182

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7595

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3149

J/mol·K

Ω Parameter

0.6166

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.609%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3845

smaller = more stable mixing

VEC

8.273

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.139

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6914

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.637

Family

Interstitial Alloy

Matrix Element

Pt · 0.727

Related Tasks

Related computation task IDs (1)

aaahahbp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203605

Reference Citation

The crystal structure and related material properties of Na(PPt4)2 were obtained from the Materials Project database (MP-ID: mp-3203605, 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_Na(PPt4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21182884
_cell_length_b   6.21182889
_cell_length_c   9.21586440
_cell_angle_alpha   123.71084099
_cell_angle_beta   123.71083936
_cell_angle_gamma   37.51781436
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na(PPt4)2
_chemical_formula_sum   'Na1 P2 Pt8'
_cell_volume   175.46746455
_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  0.00000000  1.0
  P  P1  1  0.94268354  0.94268354  0.20066611  1.0
  P  P2  1  0.05731646  0.05731646  0.79933389  1.0
  Pt  Pt3  1  0.23258853  0.23258853  0.08890247  1.0
  Pt  Pt4  1  0.17887800  0.17887800  0.34655683  1.0
  Pt  Pt5  1  0.83610965  0.83610965  0.34813270  1.0
  Pt  Pt6  1  0.52383792  0.52383792  0.36823191  1.0
  Pt  Pt7  1  0.47616308  0.47616308  0.63176909  1.0
  Pt  Pt8  1  0.16389035  0.16389035  0.65186730  1.0
  Pt  Pt9  1  0.82112200  0.82112200  0.65344317  1.0
  Pt  Pt10  1  0.76741147  0.76741147  0.91109753  1.0

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