Na3Cr

Traditional Materials TRA

MP-ID: mp-982378 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Na3Cr

MP-ID

mp-982378

Elements

Sites

Density

1.6926

g/cm³

Volume

118.68

Å³

Cell a

5.9676

Cell b

5.9676

Cell c

5.9676

α Angle

130.92

β Angle

130.92

γ Angle

71.94

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
18.37	4.8297	5.5	(1,1,-1)
20.13	4.4102	17.5	(1,0,-1)
25.41	3.5052	4.8	(1,-1,0)
31.54	2.8368	100.0	(2,0,-1)
33.18	2.7002	4.6	(2,1,-2)
36.24	2.4785	33.7	(1,-1,1)
37.23	2.4149	15.6	(2,2,-2)
40.93	2.2051	2.4	(2,0,-2)
41.81	2.1607	4.6	(2,-1,-1)
45.62	1.9886	1.7	(2,2,-3)
49.95	1.8259	2.5	(3,0,-2)
50.72	1.8000	1.2	(3,2,-3)
52.19	1.7526	10.8	(2,-2,0)
52.94	1.7296	20.6	(3,1,-3)
62.27	1.4910	23.7	(3,-1,-2)
63.60	1.4630	11.0	(3,3,-4)
63.92	1.4565	1.1	(4,1,-3)
65.85	1.4184	9.8	(4,0,-2)
76.94	1.2393	2.9	(2,-2,2)
79.36	1.2074	1.3	(4,4,-4)
85.51	1.1356	4.2	(4,-2,-1)
86.69	1.1231	8.0	(5,1,-4)
88.14	1.1084	3.8	(3,-3,1)
88.73	1.1026	3.8	(4,0,-4)

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Energy Properties

Formation Energy/atom

0.55760

eV/atom

Energy/atom

-5.88387

eV/atom

Energy above Hull

0.5576

eV/atom

Uncorrected Energy

-2.8476

eV/atom

Volume/atom

29.67

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0447

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.042510

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

0.521

Family

Binary Alloy

Matrix Element

Na · 0.750

Related Tasks

Related computation task IDs (5)

aaadmfku aaadwdeb aaadxtyj aaaeslzr aaafbjqr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982378

Reference Citation

The crystal structure and related material properties of Na3Cr were obtained from the Materials Project database (MP-ID: mp-982378, 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_Na3Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96760500
_cell_length_b   5.96760500
_cell_length_c   5.96760500
_cell_angle_alpha   130.91982947
_cell_angle_beta   130.91982947
_cell_angle_gamma   71.94048416
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Cr
_chemical_formula_sum   'Na3 Cr1'
_cell_volume   118.67732603
_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
  Na  Na1  1  0.25000000  0.75000000  0.50000000  1.0
  Na  Na2  1  0.75000000  0.25000000  0.50000000  1.0
  Cr  Cr3  1  0.00000000  0.00000000  0.00000000  1.0

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