Rb3V2Br9

高熵材料 HEA 传统材料 TRA

MP-ID: mp-650503 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Rb3V2Br9

MP-ID

mp-650503

Elements

Sites

Density

3.9608

g/cm³

Volume

903.41

Å³

Cell a

7.4585

Cell b

7.4583

Cell c

18.7508

α Angle

90.00

β Angle

90.01

γ Angle

119.99

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
9.43	9.3754	5.1	(0,0,0,2)
13.71	6.4599	3.8	(1,0,-1,0)
13.71	6.4597	3.8	(0,1,-1,0)
13.71	6.4588	3.8	(1,-1,0,0)
14.50	6.1078	9.1	(1,0,-1,-1)
14.50	6.1075	9.0	(0,1,-1,1)
14.50	6.1075	9.0	(1,0,-1,1)
14.50	6.1074	9.1	(0,1,-1,-1)
14.50	6.1069	9.3	(1,-1,0,-1)
14.51	6.1065	9.3	(1,-1,0,1)
18.93	4.6877	1.9	(0,0,0,4)
23.86	3.7298	3.0	(1,1,-2,0)
23.86	3.7293	3.0	(2,-1,-1,0)
23.86	3.7291	3.0	(1,-2,1,0)
27.50	3.2434	3.0	(1,0,-1,-5)
27.50	3.2433	3.0	(0,1,-1,5)
27.50	3.2433	2.6	(1,-1,0,-5)
27.50	3.2432	3.1	(0,1,-1,-5)
27.50	3.2432	3.0	(1,0,-1,5)
27.50	3.2430	2.6	(1,-1,0,5)
28.03	3.1831	6.7	(2,0,-2,-1)
28.03	3.1830	6.7	(2,0,-2,1)
28.03	3.1830	6.7	(0,2,-2,1)
28.03	3.1830	6.7	(0,2,-2,-1)

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Energy Properties

Formation Energy/atom

-1.64258

eV/atom

Energy/atom

-4.20271

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.0891

eV/atom

Volume/atom

32.26

Å³

c/a Ratio

2.5140

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.643

Element Family

Metalloid-Nonmetal

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8921

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4171

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.648%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9019

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8120

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacbbjd aaagaiiy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-650503

Reference Citation

The crystal structure and related material properties of Rb3V2Br9 were obtained from the Materials Project database (MP-ID: mp-650503, 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_Rb3V2Br9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45851345
_cell_length_b   7.45826864
_cell_length_c   18.75079563
_cell_angle_alpha   89.99596610
_cell_angle_beta   90.00560307
_cell_angle_gamma   119.98984735
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb3V2Br9
_chemical_formula_sum   'Rb6 V4 Br18'
_cell_volume   903.41032666
_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
  Rb  Rb0  1  0.66682145  0.33316581  0.56868864  1.0
  Rb  Rb1  1  0.33319431  0.66680389  0.06872107  1.0
  Rb  Rb2  1  0.33373360  0.66626188  0.43094085  1.0
  Rb  Rb3  1  0.66628545  0.33371264  0.93097136  1.0
  Rb  Rb4  1  -0.00018957  0.00019921  0.25106476  1.0
  Rb  Rb5  1  0.00021716  0.99979612  0.75107308  1.0
  V  V6  1  0.33296772  0.66700976  0.65877378  1.0
  V  V7  1  0.66602626  0.33397590  0.33924859  1.0
  V  V8  1  0.33398308  0.66607047  0.83923738  1.0
  V  V9  1  0.66702204  0.33298342  0.15871437  1.0
  Br  Br10  1  0.82850443  0.65585155  0.41081689  1.0
  Br  Br11  1  0.17008598  0.82969365  0.59055496  1.0
  Br  Br12  1  0.65729447  0.82894332  0.58946982  1.0
  Br  Br13  1  0.82843532  0.17165801  0.41021509  1.0
  Br  Br14  1  0.34413393  0.17143881  0.41080091  1.0
  Br  Br15  1  0.17147133  0.34423827  0.91083978  1.0
  Br  Br16  1  0.01902940  0.50749402  0.75022485  1.0
  Br  Br17  1  0.65577153  0.82860372  0.91084522  1.0
  Br  Br18  1  0.82897073  0.65735175  0.08940773  1.0
  Br  Br19  1  0.17108016  0.34260543  0.58948077  1.0
  Br  Br20  1  0.49255629  0.98099560  0.75021888  1.0
  Br  Br21  1  0.50968009  0.49031089  0.24949154  1.0
  Br  Br22  1  0.49036985  0.50968363  0.74955092  1.0
  Br  Br23  1  0.17165457  0.82838579  0.91021008  1.0
  Br  Br24  1  0.34260340  0.17105105  0.08942568  1.0
  Br  Br25  1  0.98098922  0.49258650  0.25021124  1.0
  Br  Br26  1  0.50745052  0.01902912  0.25022049  1.0
  Br  Br27  1  0.82985725  0.17010178  0.09058129  1.0

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