Na2V5MoSe6

高熵材料 HEA

MP-ID: mp-3293880 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Na2V5MoSe6

MP-ID

mp-3293880

Elements

Sites

Density

4.9571

g/cm³

Volume

291.56

Å³

Cell a

8.6648

Cell b

8.7549

Cell c

4.4180

α Angle

90.00

β Angle

90.00

γ Angle

119.55

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
11.62	7.6163	81.1	(0,1,0)
11.74	7.5380	100.0	(1,0,0)
11.76	7.5252	85.1	(1,-1,0)
20.10	4.4180	1.6	(0,0,1)
20.25	4.3846	7.6	(1,1,0)
20.29	4.3770	7.0	(1,-2,0)
20.50	4.3324	6.9	(2,-1,0)
23.28	3.8216	5.3	(0,1,1)
23.34	3.8116	7.7	(1,0,1)
23.35	3.8099	5.4	(1,-1,1)
23.36	3.8082	4.9	(0,2,0)
23.61	3.7690	6.7	(2,0,0)
23.65	3.7626	7.5	(2,-2,0)
28.68	3.1121	27.9	(1,1,1)
28.71	3.1094	23.5	(1,-2,1)
28.86	3.0933	45.9	(2,-1,1)
31.00	2.8845	9.3	(0,2,1)
31.10	2.8758	13.4	(1,2,0)
31.14	2.8723	24.3	(1,-3,0)
31.19	2.8674	35.6	(2,0,1)
31.22	2.8645	5.7	(2,-2,1)
31.24	2.8631	10.6	(2,1,0)
31.30	2.8575	14.9	(2,-3,0)
31.52	2.8387	36.6	(3,-1,0)

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Energy Properties

Formation Energy/atom

-0.89953

eV/atom

Energy/atom

-14.43650

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.4365

eV/atom

Volume/atom

20.83

Å³

c/a Ratio

0.5099

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9947

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1973

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9547

J/mol·K

Ω Parameter

2.6978

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.431%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5852

smaller = more stable mixing

VEC

4.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.617

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8637

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkps

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293880

Reference Citation

The crystal structure and related material properties of Na2V5MoSe6 were obtained from the Materials Project database (MP-ID: mp-3293880, 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_Na2V5MoSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66481649
_cell_length_b   8.75488237
_cell_length_c   4.41802774
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.54708779
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2V5MoSe6
_chemical_formula_sum   'Na2 V5 Mo1 Se6'
_cell_volume   291.56324151
_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  0.37246599  0.70068553  0.25000000  1.0
  Na  Na1  1  0.63383606  0.30540299  0.75000000  1.0
  V  V2  1  0.16828714  0.22002371  0.25000000  1.0
  V  V3  1  0.83100930  0.78112905  0.75000000  1.0
  V  V4  1  0.84444423  0.96232704  0.25000000  1.0
  V  V5  1  0.05508242  0.83198375  0.25000000  1.0
  V  V6  1  0.94297500  0.16489209  0.75000000  1.0
  Mo  Mo7  1  0.15221327  0.03609206  0.75000000  1.0
  Se  Se8  1  0.91505153  0.29138234  0.25000000  1.0
  Se  Se9  1  0.08350169  0.70407616  0.75000000  1.0
  Se  Se10  1  0.71910650  0.61941190  0.25000000  1.0
  Se  Se11  1  0.37093451  0.08483546  0.25000000  1.0
  Se  Se12  1  0.62974857  0.91441125  0.75000000  1.0
  Se  Se13  1  0.28134380  0.38334568  0.75000000  1.0

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