Ba2YReO6

高熵材料 HEA 弹性数据 ELA

MP-ID: mp-6430 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ba2YReO6

MP-ID

mp-6430

Elements

Sites

Density

7.0378

g/cm³

Volume

152.37

Å³

Cell a

5.9952

Cell b

5.9952

Cell c

5.9952

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 16)

2θ	d (Å)	I	hkl
18.12	4.8950	8.8	(1,1,1)
20.96	4.2392	1.1	(1,1,0)
29.81	2.9976	100.0	(2,1,1)
35.10	2.5563	4.1	(2,2,1)
36.72	2.4475	1.1	(2,2,2)
42.66	2.1196	29.1	(2,2,0)
46.70	1.9451	1.5	(3,2,2)
52.90	1.7307	40.4	(3,3,2)
56.39	1.6317	1.9	(3,3,1)
61.91	1.4988	18.3	(4,2,2)
65.09	1.4331	1.8	(4,3,2)
70.21	1.3406	18.0	(3,2,-1)
78.09	1.2238	6.1	(4,4,4)
80.99	1.1872	1.1	(5,3,3)
85.76	1.1330	21.7	(3,-1,-2)
88.60	1.1038	1.0	(5,4,2)

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Energy Properties

Formation Energy/atom

-3.02636

eV/atom

Energy/atom

-8.27466

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.8625

eV/atom

Volume/atom

15.24

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013130

μB/Å³

Elastic Properties

K_VRH

155.406

GPa

G_VRH

18.856

GPa

Young's Modulus E

54.369

GPa

Poisson Ratio ν

0.442

Pugh Ratio K/G

8.242

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

91,803,645,308,827,426,271,171,224,343,012,078,450,283,065,673,868,997,164,673,036,770,810,352,297,895,423,246,857,431,529,617,588,004,637,900,800.000

Lame λ

142.835

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

4.3186

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

59.011%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1160

smaller = more stable mixing

VEC

3.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.590

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmzrj aaadrmpr aaadxiir aaaetzrm aaafxdrk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6430

Reference Citation

The crystal structure and related material properties of Ba2YReO6 were obtained from the Materials Project database (MP-ID: mp-6430, 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_Ba2YReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99515818
_cell_length_b   5.99515818
_cell_length_c   5.99515818
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YReO6
_chemical_formula_sum   'Ba2 Y1 Re1 O6'
_cell_volume   152.36560483
_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
  Ba  Ba0  1  0.75000000  0.75000000  0.75000000  1.0
  Ba  Ba1  1  0.25000000  0.25000000  0.25000000  1.0
  Y  Y2  1  0.50000000  0.50000000  0.50000000  1.0
  Re  Re3  1  0.00000000  0.00000000  0.00000000  1.0
  O  O4  1  0.76556600  0.76556600  0.23443400  1.0
  O  O5  1  0.76556600  0.23443400  0.76556600  1.0
  O  O6  1  0.23443400  0.23443400  0.76556600  1.0
  O  O7  1  0.23443400  0.76556600  0.76556600  1.0
  O  O8  1  0.76556600  0.23443400  0.23443400  1.0
  O  O9  1  0.23443400  0.76556600  0.23443400  1.0

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