Na3Be

Traditional Materials TRA

MP-ID: mp-977194 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Na3Be

MP-ID

mp-977194

Elements

Sites

Density

1.2543

g/cm³

Volume

103.24

Å³

Cell a

5.7736

Cell b

5.7736

Cell c

5.7736

α Angle

132.31

β Angle

132.31

γ Angle

69.75

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 20)

2θ	d (Å)	I	hkl
18.73	4.7367	4.8	(1,1,-1)
21.22	4.1877	14.7	(1,0,0)
27.01	3.3012	4.3	(0,0,1)
33.08	2.7083	100.0	(1,1,0)
34.28	2.6157	4.8	(2,1,-1)
37.99	2.3684	16.7	(2,2,-2)
38.57	2.3343	32.0	(1,-1,1)
43.21	2.0938	2.5	(2,0,0)
44.43	2.0389	4.6	(1,0,1)
47.23	1.9244	1.9	(2,2,-1)
52.09	1.7556	1.4	(3,2,-2)
52.55	1.7416	2.7	(2,1,0)
55.25	1.6625	20.5	(3,1,-1)
55.69	1.6506	10.0	(0,0,2)
65.54	1.4244	11.4	(3,3,-2)
66.32	1.4095	22.0	(2,0,1)
66.66	1.4031	1.1	(3,2,-1)
69.40	1.3542	9.4	(2,2,0)
81.24	1.1842	1.4	(4,4,-4)
82.68	1.1671	2.6	(2,-2,2)

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Energy Properties

Formation Energy/atom

0.53124

eV/atom

Energy/atom

-1.40990

eV/atom

Energy above Hull

0.5312

eV/atom

Uncorrected Energy

-1.4099

eV/atom

Volume/atom

25.81

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0080

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

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)

aaadmhsu aaadwfwi aaadxkld aaaeslal aaafxcpd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977194

Reference Citation

The crystal structure and related material properties of Na3Be were obtained from the Materials Project database (MP-ID: mp-977194, 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_Na3Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77359375
_cell_length_b   5.77359375
_cell_length_c   5.77359375
_cell_angle_alpha   132.30513556
_cell_angle_beta   132.30513556
_cell_angle_gamma   69.74752330
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Be
_chemical_formula_sum   'Na3 Be1'
_cell_volume   103.23921591
_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
  Be  Be3  1  0.00000000  0.00000000  0.00000000  1.0

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