Na

传统材料 TRA

MP-ID: mp-999501 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

MP-ID

mp-999501

Elements

Sites

Density

0.9567

g/cm³

Volume

159.61

Å³

Cell a

4.6132

Cell b

4.6132

Cell c

8.6601

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
22.25	3.9952	12.4	(1,0,-1,0)
24.54	3.6277	58.3	(1,0,-1,1)
30.44	2.9363	100.0	(1,0,-1,2)
38.47	2.3398	17.2	(1,0,-1,3)
39.05	2.3066	14.7	(1,1,-2,0)
39.05	2.3066	29.3	(2,-1,-1,0)
41.72	2.1650	12.0	(0,0,0,4)
45.40	1.9976	1.7	(2,0,-2,0)
46.66	1.9465	6.4	(2,0,-2,1)
46.66	1.9465	3.2	(2,-2,0,1)
47.78	1.9035	2.9	(1,0,-1,4)
50.30	1.8139	15.0	(2,0,-2,2)
50.30	1.8139	7.5	(2,-2,0,2)
55.98	1.6426	5.2	(2,0,-2,3)
58.04	1.5891	4.6	(1,0,-1,5)
58.47	1.5786	24.1	(2,-1,-1,4)
62.43	1.4876	7.2	(3,-1,-2,1)
63.35	1.4681	1.1	(2,0,-2,4)
65.46	1.4258	12.2	(3,-1,-2,2)
65.46	1.4258	6.1	(3,-2,-1,2)
69.21	1.3575	7.5	(1,0,-1,6)
70.36	1.3380	4.7	(3,-1,-2,3)
70.75	1.3317	4.1	(3,0,-3,0)
70.75	1.3317	2.1	(3,-3,0,0)

Get direct link

Energy Properties

Formation Energy/atom

0.12397

eV/atom

Energy/atom

-3.44021

eV/atom

Energy above Hull

0.1240

eV/atom

Uncorrected Energy

-1.1986

eV/atom

Volume/atom

39.90

Å³

c/a Ratio

1.8773

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 1.000

Element Family

N/A

Solute Fraction

0.000

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.490

Family

Pure Metal

Matrix Element

Na · 1.000

Related Tasks

Related computation task IDs (5)

aaadcage aaadolgf aaadvzxn aaaepcea aaafbirq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999501

Reference Citation

The crystal structure and related material properties of Na were obtained from the Materials Project database (MP-ID: mp-999501, 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_Na
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61321355
_cell_length_b   4.61321355
_cell_length_c   8.66012900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999358
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na
_chemical_formula_sum   Na4
_cell_volume   159.61075040
_cell_formula_units_Z   4
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  0.25000000  1.0
  Na  Na1  1  0.66666700  0.33333300  0.75000000  1.0
  Na  Na2  1  0.00000000  0.00000000  0.50000000  1.0
  Na  Na3  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link