Rb2NbV5Te6

高熵材料 HEA

MP-ID: mp-3293876 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Rb2NbV5Te6

MP-ID

mp-3293876

Elements

Sites

Density

5.3288

g/cm³

Volume

400.16

Å³

Cell a

9.9717

Cell b

4.6164

Cell c

10.0360

α Angle

90.00

β Angle

119.98

γ Angle

90.00

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
10.18	8.6928	49.9	(0,0,1)
10.21	8.6627	67.8	(1,0,-1)
10.24	8.6372	64.0	(1,0,0)
17.68	5.0180	2.9	(1,0,-2)
17.73	5.0031	2.2	(1,0,1)
17.79	4.9858	2.9	(2,0,-1)
20.43	4.3464	7.0	(0,0,2)
20.51	4.3313	8.9	(2,0,-2)
20.57	4.3186	8.3	(2,0,0)
21.80	4.0771	1.5	(0,1,1)
21.82	4.0740	1.4	(1,1,-1)
21.83	4.0713	1.4	(1,1,0)
26.23	3.3974	74.0	(1,1,-2)
26.27	3.3928	90.3	(1,1,1)
26.31	3.3874	100.0	(2,1,-1)
27.13	3.2867	11.4	(1,0,-3)
27.17	3.2818	26.5	(2,0,-3)
27.19	3.2798	20.5	(1,0,2)
27.27	3.2707	2.4	(2,0,1)
27.30	3.2668	3.8	(3,0,-2)
27.33	3.2627	34.4	(3,0,-1)
28.20	3.1645	33.5	(0,1,2)
28.25	3.1587	35.1	(2,1,-2)
28.30	3.1537	49.6	(2,1,0)

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Energy Properties

Formation Energy/atom

-0.66790

eV/atom

Energy/atom

-20.34983

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.3498

eV/atom

Volume/atom

28.58

Å³

c/a Ratio

1.0065

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.8197

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.019540

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 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

129.7901

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.468%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4260

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.102

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8637

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkpo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293876

Reference Citation

The crystal structure and related material properties of Rb2NbV5Te6 were obtained from the Materials Project database (MP-ID: mp-3293876, 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_Rb2NbV5Te6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.97171290
_cell_length_b   4.61638831
_cell_length_c   10.03598229
_cell_angle_alpha   90.00000000
_cell_angle_beta   119.98402186
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2NbV5Te6
_chemical_formula_sum   'Rb2 Nb1 V5 Te6'
_cell_volume   400.15893445
_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
  Rb  Rb0  1  0.16080085  0.75000000  0.32217474  1.0
  Rb  Rb1  1  0.84251558  0.25000100  0.67442982  1.0
  Nb  Nb2  1  0.36357136  0.25000100  0.97681999  1.0
  V  V3  1  0.63729071  0.75000000  0.02838011  1.0
  V  V4  1  0.47508563  0.75000000  0.15283887  1.0
  V  V5  1  0.65573306  0.25000100  0.18919931  1.0
  V  V6  1  0.34027303  0.75000000  0.81261570  1.0
  V  V7  1  0.52717803  0.25000100  0.83979257  1.0
  Te  Te8  1  0.83340127  0.25000100  0.05322348  1.0
  Te  Te9  1  0.45157939  0.25000100  0.30170581  1.0
  Te  Te10  1  0.79633805  0.75000000  0.35376350  1.0
  Te  Te11  1  0.20554597  0.25000100  0.63939942  1.0
  Te  Te12  1  0.55412638  0.75000000  0.70995652  1.0
  Te  Te13  1  0.15656069  0.75000000  0.94570116  1.0

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