NaBe4SbO7

高熵材料 HEA

MP-ID: mp-1173658 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

NaBe4SbO7

MP-ID

mp-1173658

Elements

Sites

Density

3.6313

g/cm³

Volume

267.78

Å³

Cell a

5.7521

Cell b

5.7521

Cell c

9.3455

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

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
17.81	4.9815	25.1	(1,0,-1,0)
18.99	4.6728	58.6	(0,0,0,2)
20.20	4.3960	100.0	(1,0,-1,1)
20.20	4.3960	50.0	(1,-1,0,1)
26.15	3.4081	54.2	(1,0,-1,2)
31.10	2.8761	65.7	(2,-1,-1,0)
33.94	2.6412	36.9	(1,0,-1,3)
36.06	2.4907	2.0	(2,0,-2,0)
36.06	2.4907	1.0	(2,-2,0,0)
36.69	2.4493	37.6	(1,1,-2,2)
36.69	2.4493	75.2	(2,-1,-1,2)
37.36	2.4067	62.7	(2,0,-2,1)
38.53	2.3364	4.3	(0,0,0,4)
41.07	2.1980	37.9	(2,0,-2,2)
42.75	2.1153	20.5	(1,0,-1,4)
46.69	1.9454	14.9	(2,0,-2,3)
48.34	1.8828	7.1	(3,-1,-2,0)
48.34	1.8828	3.6	(3,-2,-1,0)
49.38	1.8457	10.3	(3,-1,-2,1)
49.38	1.8457	5.2	(3,-2,-1,1)
50.32	1.8134	13.7	(1,1,-2,4)
50.32	1.8134	27.4	(2,-1,-1,4)
52.28	1.7500	12.2	(1,0,-1,5)
52.28	1.7500	6.1	(1,-1,0,5)

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Energy Properties

Formation Energy/atom

-2.23847

eV/atom

Energy/atom

-6.47417

eV/atom

Energy above Hull

0.4714

eV/atom

Uncorrected Energy

-6.1043

eV/atom

Volume/atom

10.30

Å³

c/a Ratio

1.6247

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9717

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014830

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.538

Element Family

Metalloid-Nonmetal

Solute Fraction

0.462

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0906

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0672

J/mol·K

Ω Parameter

5.5500

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.963%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9710

smaller = more stable mixing

VEC

3.231

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.993

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7867

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaczybg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1173658

Reference Citation

The crystal structure and related material properties of NaBe4SbO7 were obtained from the Materials Project database (MP-ID: mp-1173658, 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_NaBe4SbO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75208908
_cell_length_b   5.75208908
_cell_length_c   9.34552500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998939
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBe4SbO7
_chemical_formula_sum   'Na2 Be8 Sb2 O14'
_cell_volume   267.78459389
_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  0.50480700  1.0
  Na  Na1  1  0.66666700  0.33333300  0.00480700  1.0
  Be  Be2  1  0.31874500  0.15937300  0.31292900  1.0
  Be  Be3  1  0.15937300  0.31874500  0.81292900  1.0
  Be  Be4  1  0.15937300  0.84062700  0.81292900  1.0
  Be  Be5  1  0.00000000  0.00000000  0.56599900  1.0
  Be  Be6  1  0.00000000  0.00000000  0.06599900  1.0
  Be  Be7  1  0.84062700  0.15937300  0.31292900  1.0
  Be  Be8  1  0.84062700  0.68125500  0.31292900  1.0
  Be  Be9  1  0.68125500  0.84062700  0.81292900  1.0
  Sb  Sb10  1  0.66666700  0.33333300  0.53012700  1.0
  Sb  Sb11  1  0.33333300  0.66666700  0.03012700  1.0
  O  O12  1  0.28780500  0.14390300  0.14365300  1.0
  O  O13  1  0.14390300  0.28780500  0.64365300  1.0
  O  O14  1  0.52094300  0.04188700  0.37722800  1.0
  O  O15  1  0.14390300  0.85609700  0.64365300  1.0
  O  O16  1  0.04188700  0.52094300  0.87722800  1.0
  O  O17  1  0.47905700  0.52094300  0.87722800  1.0
  O  O18  1  0.00000000  0.00000000  0.88813700  1.0
  O  O19  1  0.00000000  0.00000000  0.38813700  1.0
  O  O20  1  0.52094300  0.47905700  0.37722800  1.0
  O  O21  1  0.95811300  0.47905700  0.37722800  1.0
  O  O22  1  0.85609700  0.14390300  0.14365300  1.0
  O  O23  1  0.47905700  0.95811300  0.87722800  1.0
  O  O24  1  0.85609700  0.71219500  0.14365300  1.0
  O  O25  1  0.71219500  0.85609700  0.64365300  1.0

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