Na3Re

传统材料 TRA

MP-ID: mp-984106 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Na3Re

MP-ID

mp-984106

Elements

Sites

Density

4.0813

g/cm³

Volume

207.65

Å³

Cell a

6.6186

Cell b

6.6186

Cell c

5.4734

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
15.46	5.7319	44.7	(1,0,-1,0)
22.46	3.9585	100.0	(1,0,-1,1)
26.94	3.3093	44.6	(2,-1,-1,0)
31.21	2.8659	20.1	(2,0,-2,0)
32.72	2.7367	23.7	(0,0,0,2)
35.35	2.5390	86.3	(2,0,-2,1)
36.38	2.4697	11.2	(1,0,-1,2)
41.69	2.1665	5.8	(3,-1,-2,0)
42.88	2.1090	26.3	(2,-1,-1,2)
45.00	2.0144	36.6	(3,-1,-2,1)
45.85	1.9793	13.8	(2,0,-2,2)
47.59	1.9106	9.7	(3,0,-3,0)
52.65	1.7385	10.6	(1,0,-1,3)
53.98	1.6986	5.6	(3,-1,-2,2)
55.54	1.6547	15.3	(4,-2,-2,0)
58.02	1.5897	2.0	(4,-1,-3,0)
58.02	1.5897	1.0	(4,-3,-1,0)
58.96	1.5666	10.5	(3,0,-3,2)
60.12	1.5391	18.1	(2,0,-2,3)
60.66	1.5267	14.4	(4,-1,-3,1)
65.09	1.4330	2.3	(4,0,-4,0)
65.97	1.4160	17.9	(4,-2,-2,2)
67.07	1.3955	11.5	(3,-1,-2,3)
67.58	1.3863	12.4	(4,0,-4,1)

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Energy Properties

Formation Energy/atom

1.29998

eV/atom

Energy/atom

-14.47581

eV/atom

Energy above Hull

1.3000

eV/atom

Uncorrected Energy

-2.8030

eV/atom

Volume/atom

25.96

Å³

c/a Ratio

0.8270

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.4308

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030970

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

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)

aaadoilc aaadvwls aaaeaejv aaaeqicl aaafbhaa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984106

Reference Citation

The crystal structure and related material properties of Na3Re were obtained from the Materials Project database (MP-ID: mp-984106, 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

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Raw CIF Data

# generated using pymatgen
data_Na3Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61861189
_cell_length_b   6.61861189
_cell_length_c   5.47343100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999888
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Re
_chemical_formula_sum   'Na6 Re2'
_cell_volume   207.64626045
_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  0.17394700  0.34789400  0.25000000  1.0
  Na  Na1  1  0.65210600  0.82605300  0.25000000  1.0
  Na  Na2  1  0.17394700  0.82605300  0.25000000  1.0
  Na  Na3  1  0.82605300  0.65210600  0.75000000  1.0
  Na  Na4  1  0.34789400  0.17394700  0.75000000  1.0
  Na  Na5  1  0.82605300  0.17394700  0.75000000  1.0
  Re  Re6  1  0.33333300  0.66666700  0.75000000  1.0
  Re  Re7  1  0.66666700  0.33333300  0.25000000  1.0

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