Na3Pt

Traditional Materials TRA

MP-ID: mp-982871 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Na3Pt

MP-ID

mp-982871

Elements

Sites

Density

4.9723

g/cm³

Volume

88.18

Å³

Cell a

5.1203

Cell b

5.1203

Cell c

5.1203

α Angle

124.18

β Angle

124.18

γ Angle

82.90

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
21.86	4.0658	100.0	(1,0,-1)
23.18	3.8378	21.8	(1,1,-1)
26.29	3.3895	32.0	(1,-1,0)
35.33	2.5405	76.2	(2,0,-1)
37.53	2.3967	32.3	(1,-1,1)
39.94	2.2571	21.7	(2,1,-2)
43.85	2.0647	33.6	(2,-1,-1)
44.57	2.0329	16.0	(2,0,-2)
47.38	1.9189	8.3	(2,2,-2)
54.12	1.6948	11.1	(2,-2,0)
54.99	1.6699	8.8	(2,2,-3)
55.96	1.6432	16.7	(3,0,-2)
59.05	1.5643	7.2	(2,-1,-2)
59.64	1.5503	6.9	(3,-1,-1)
61.14	1.5158	6.5	(2,-2,1)
61.95	1.4979	14.6	(3,1,-3)
63.65	1.4620	5.7	(3,2,-3)
66.30	1.4098	23.6	(3,-1,-2)
69.34	1.3553	4.5	(3,0,-3)
72.10	1.3100	8.1	(3,-2,-1)
74.73	1.2703	8.2	(4,0,-2)
76.29	1.2481	7.0	(4,1,-3)
80.08	1.1984	3.4	(2,-2,2)
80.20	1.1969	6.8	(3,3,-4)

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Energy Properties

Formation Energy/atom

-0.08468

eV/atom

Energy/atom

-15.62974

eV/atom

Energy above Hull

0.0883

eV/atom

Uncorrected Energy

-2.5585

eV/atom

Volume/atom

22.05

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0063

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.662

Family

Binary Alloy

Matrix Element

Na · 0.750

Related Tasks

Related computation task IDs (5)

aaadcybo aaadnvlm aaadwlon aaaesdtd aaafsnwv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982871

Reference Citation

The crystal structure and related material properties of Na3Pt were obtained from the Materials Project database (MP-ID: mp-982871, 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_Na3Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12026368
_cell_length_b   5.12026368
_cell_length_c   5.12026368
_cell_angle_alpha   124.17928529
_cell_angle_beta   124.17928529
_cell_angle_gamma   82.90189612
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Pt
_chemical_formula_sum   'Na3 Pt1'
_cell_volume   88.18194978
_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  0.75000000  0.25000000  0.50000000  1.0
  Na  Na1  1  0.25000000  0.75000000  0.50000000  1.0
  Na  Na2  1  0.50000000  0.50000000  0.00000000  1.0
  Pt  Pt3  1  0.00000000  0.00000000  0.00000000  1.0

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