Yb2VBrO4

高熵材料 HEA

MP-ID: mp-3293305 · Space group: Pbcm (#57)

Materials Project API

Basic Information

Formula

Yb2VBrO4

MP-ID

mp-3293305

Elements

Sites

Density

7.6877

g/cm³

Volume

467.36

Å³

Cell a

6.0916

Cell b

7.0187

Cell c

10.9310

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
19.29	4.6005	2.2	(1,1,0)
20.95	4.2403	36.8	(1,1,1)
21.85	4.0681	37.5	(1,0,2)
25.30	3.5196	29.9	(1,1,2)
25.38	3.5093	3.4	(0,2,0)
29.32	3.0458	3.5	(2,0,0)
29.37	3.0408	25.2	(1,2,0)
30.27	2.9530	100.0	(0,2,2)
30.51	2.9296	19.3	(1,2,1)
31.32	2.8563	7.4	(1,1,3)
32.03	2.7941	20.7	(2,1,0)
32.77	2.7328	68.4	(0,0,4)
33.09	2.7070	54.8	(2,1,1)
33.69	2.6606	2.4	(2,0,2)
33.73	2.6573	1.3	(1,2,2)
36.02	2.4934	2.9	(1,0,4)
36.10	2.4878	51.7	(2,1,2)
38.56	2.3346	12.4	(1,2,3)
39.16	2.3003	1.6	(2,2,0)
40.06	2.2510	2.3	(2,2,1)
40.69	2.2172	33.3	(2,1,3)
41.34	2.1840	13.4	(1,3,0)
42.20	2.1417	10.2	(1,3,1)
42.65	2.1201	2.1	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.89408

eV/atom

Energy/atom

-18.43125

eV/atom

Energy above Hull

0.4306

eV/atom

Uncorrected Energy

-18.4313

eV/atom

Volume/atom

14.60

Å³

c/a Ratio

1.7944

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9819

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.274%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0238

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjtp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293305

Reference Citation

The crystal structure and related material properties of Yb2VBrO4 were obtained from the Materials Project database (MP-ID: mp-3293305, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Yb2VBrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09161329
_cell_length_b   7.01868893
_cell_length_c   10.93102048
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2VBrO4
_chemical_formula_sum   'Yb8 V4 Br4 O16'
_cell_volume   467.35729691
_cell_formula_units_Z   4
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
  Yb  Yb0  1  0.61378180  0.25000000  0.00000000  1.0
  Yb  Yb1  1  0.38621820  0.75000000  0.00000000  1.0
  Yb  Yb2  1  0.38621820  0.75000000  0.50000000  1.0
  Yb  Yb3  1  0.61378180  0.25000000  0.50000000  1.0
  Yb  Yb4  1  0.11924892  0.02746967  0.25000000  1.0
  Yb  Yb5  1  0.88075108  0.97253033  0.75000000  1.0
  Yb  Yb6  1  0.88075108  0.52746967  0.25000000  1.0
  Yb  Yb7  1  0.11924892  0.47253033  0.75000000  1.0
  V  V8  1  0.11507271  0.25000000  0.00000000  1.0
  V  V9  1  0.88492729  0.75000000  0.00000000  1.0
  V  V10  1  0.88492729  0.75000000  0.50000000  1.0
  V  V11  1  0.11507271  0.25000000  0.50000000  1.0
  Br  Br12  1  0.43065042  0.37247388  0.25000000  1.0
  Br  Br13  1  0.56934958  0.62752612  0.75000000  1.0
  Br  Br14  1  0.56934958  0.87247388  0.25000000  1.0
  Br  Br15  1  0.43065042  0.12752612  0.75000000  1.0
  O  O16  1  0.05713975  0.76370888  0.12505425  1.0
  O  O17  1  0.94286025  0.23629112  0.87494575  1.0
  O  O18  1  0.94286025  0.23629112  0.62505425  1.0
  O  O19  1  0.94286025  0.26370888  0.37494575  1.0
  O  O20  1  0.05713975  0.76370888  0.37494575  1.0
  O  O21  1  0.05713975  0.73629112  0.62505425  1.0
  O  O22  1  0.05713975  0.73629112  0.87494575  1.0
  O  O23  1  0.94286025  0.26370888  0.12505425  1.0
  O  O24  1  0.28570637  0.06377680  0.03221906  1.0
  O  O25  1  0.71429363  0.93622320  0.96778094  1.0
  O  O26  1  0.71429363  0.93622320  0.53221906  1.0
  O  O27  1  0.71429363  0.56377680  0.46778094  1.0
  O  O28  1  0.28570637  0.06377680  0.46778094  1.0
  O  O29  1  0.28570637  0.43622320  0.53221906  1.0
  O  O30  1  0.28570637  0.43622320  0.96778094  1.0
  O  O31  1  0.71429363  0.56377680  0.03221906  1.0

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