Basic Information
Formula
Ba2YReO6
MP-ID
mp-6430
Elements
4
Sites
10
Density
7.0378
g/cm³
Volume
152.37
ų
Cell a
5.9952
Å
Cell b
5.9952
Å
Cell c
5.9952
Å
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
cF
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
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) |
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
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0008
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.013130
μB/ų
Elastic Properties
KVRH
155.406
GPa
GVRH
18.856
GPa
Young's Modulus E
54.369
GPa
Poisson Ratio ν
0.442
Pugh Ratio K/G
8.242
Vickers Hardness Est.
0.000
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
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
91,803,645,308,827,426,271,171,224,343,012,078,450,283,065,673,868,997,164,673,036,770,810,352,297,895,423,246,857,431,529,617,588,004,637,900,800.0000
Homogeneous Poisson ν
0.4420
Debye Temperature
297.3
K
Sound Velocity
1,863.3
m/s
Homogeneity
0.4420
Related Tasks
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
