NaBi3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-972941 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NaBi3

MP-ID

mp-972941

Elements

Sites

Density

8.9566

g/cm³

Volume

240.99

Å³

Cell a

6.9327

Cell b

6.9327

Cell c

5.7899

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
14.75	6.0039	10.6	(1,0,-1,0)
21.32	4.1677	15.3	(1,0,-1,1)
21.32	4.1677	7.7	(1,-1,0,1)
25.70	3.4663	10.4	(2,-1,-1,0)
29.76	3.0019	22.8	(2,0,-2,0)
30.89	2.8950	27.7	(0,0,0,2)
33.63	2.6650	100.0	(2,0,-2,1)
34.39	2.6077	2.9	(1,0,-1,2)
39.72	2.2693	1.2	(3,-1,-2,0)
40.60	2.2220	6.5	(2,-1,-1,2)
42.80	2.1128	9.3	(3,-1,-2,1)
43.43	2.0838	16.7	(2,0,-2,2)
45.31	2.0013	2.4	(3,0,-3,0)
49.62	1.8374	2.6	(1,0,-1,3)
51.15	1.7860	1.2	(3,-1,-2,2)
52.82	1.7332	19.0	(4,-2,-2,0)
55.85	1.6462	2.7	(3,0,-3,2)
56.70	1.6234	23.2	(2,0,-2,3)
57.60	1.6003	2.3	(4,-1,-3,1)
57.60	1.6003	1.1	(4,-3,-1,1)
61.81	1.5010	2.0	(4,0,-4,0)
62.45	1.4870	23.2	(4,-2,-2,2)
63.25	1.4702	3.1	(3,-1,-2,3)
64.09	1.4529	16.1	(4,0,-4,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.09508

eV/atom

Energy/atom

-44.86283

eV/atom

Energy above Hull

0.0955

eV/atom

Uncorrected Energy

-44.8628

eV/atom

Volume/atom

30.12

Å³

c/a Ratio

0.8352

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

32.912

GPa

G_VRH

11.214

GPa

Young's Modulus E

30.211

GPa

Poisson Ratio ν

0.347

Pugh Ratio K/G

2.935

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

5.055

Lame λ

25.436

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Bi · 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

0.578

Family

Binary Alloy

Matrix Element

Bi · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

5.0550

Homogeneous Poisson ν

0.3470

Debye Temperature

120.3

Sound Velocity

1,257.5

m/s

Homogeneity

0.3470

Related Tasks

Related computation task IDs (4)

aaadmgzg aaadvcxt aaaelzdw aaaepkrh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972941

Reference Citation

The crystal structure and related material properties of NaBi3 were obtained from the Materials Project database (MP-ID: mp-972941, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_NaBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93265818
_cell_length_b   6.93265818
_cell_length_c   5.78993975
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999793
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBi3
_chemical_formula_sum   'Na2 Bi6'
_cell_volume   240.99290713
_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
  Na  Na0  1  0.33333300  0.66666700  0.75000000  1.0
  Na  Na1  1  0.66666700  0.33333300  0.25000000  1.0
  Bi  Bi2  1  0.33027796  0.16513848  0.75000000  1.0
  Bi  Bi3  1  0.83486152  0.66972204  0.75000000  1.0
  Bi  Bi4  1  0.16513848  0.83486152  0.25000000  1.0
  Bi  Bi5  1  0.66972204  0.83486152  0.25000000  1.0
  Bi  Bi6  1  0.16513848  0.33027796  0.25000000  1.0
  Bi  Bi7  1  0.83486152  0.16513848  0.75000000  1.0

Get direct link