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HEAS Data Platform · Materials Science Database

Ba2MgUO6

Elasticity Data ELA

MP-ID: mp-13811 · Space group: Fm-3m (#225)

Basic Information

Formula
Ba2MgUO6
MP-ID
mp-13811
Elements
4
Sites
10
Density
6.8989
g/cm³
Volume
152.36
ų
Cell a
5.9950
Å
Cell b
5.9950
Å
Cell c
5.9950
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
Cubic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 16)
2θd (Å)Ihkl
18.12 4.8949 37.7 (1,1,1)
29.81 2.9975 100.0 (2,1,1)
35.10 2.5563 22.7 (2,2,1)
36.72 2.4475 1.9 (2,2,2)
42.66 2.1196 30.3 (2,2,0)
46.70 1.9451 10.2 (3,2,2)
52.91 1.7306 41.5 (3,3,2)
56.39 1.6316 8.3 (3,3,3)
61.91 1.4988 19.3 (4,2,2)
65.09 1.4331 8.3 (4,3,2)
70.21 1.3405 18.6 (4,3,1)
73.21 1.2929 3.0 (4,4,3)
78.10 1.2237 6.5 (4,4,4)
80.99 1.1872 4.8 (5,3,3)
85.76 1.1330 22.8 (3,-1,-2)
88.60 1.1038 5.9 (5,3,1)
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Energy Properties

Formation Energy/atom
-3.45724
eV/atom
Energy/atom
-8.10200
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.6898
eV/atom
Volume/atom
15.24
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.054
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
104.102
GPa
GVRH
57.230
GPa
Young's Modulus E
145.100
GPa
Poisson Ratio ν
0.268
Pugh Ratio K/G
1.819
Vickers Hardness Est.
7.598
GPa
Ductility
Brittle
Anisotropy
0.118
Lame λ
65.949
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1180
Homogeneous Poisson ν
0.2680
Debye Temperature
1,140.3
K
Sound Velocity
3,204.3
m/s
Homogeneity
0.2680

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-13811
Reference Citation

The crystal structure and related material properties of Ba2MgUO6 were obtained from the Materials Project database (MP-ID: mp-13811, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ba2MgUO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99504080
_cell_length_b   5.99504080
_cell_length_c   5.99504080
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgUO6
_chemical_formula_sum   'Ba2 Mg1 U1 O6'
_cell_volume   152.35665547
_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  0.25000000  0.25000000  0.25000000  1.0
  Ba  Ba1  1  0.75000000  0.75000000  0.75000000  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.00000000  1.0
  U  U3  1  0.50000000  0.50000000  0.50000000  1.0
  O  O4  1  0.74733500  0.25266500  0.74733500  1.0
  O  O5  1  0.25266500  0.25266500  0.74733500  1.0
  O  O6  1  0.74733500  0.74733500  0.25266500  1.0
  O  O7  1  0.74733500  0.25266500  0.25266500  1.0
  O  O8  1  0.25266500  0.74733500  0.25266500  1.0
  O  O9  1  0.25266500  0.74733500  0.74733500  1.0
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