Navigation

HEAS Data Platform · Materials Science Database

Ba3Cr2MoO9

High-Entropy Materials HEA

MP-ID: mp-557755 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ba3Cr2MoO9
MP-ID
mp-557755
Elements
4
Sites
30
Density
6.0557
g/cm³
Volume
414.55
ų
Cell a
5.7972
Å
Cell b
5.7972
Å
Cell c
14.2434
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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 24)
2θd (Å)Ihkl
17.67 5.0205 3.0 (0,1,-1,0)
17.67 5.0205 3.0 (1,0,-1,0)
17.67 5.0205 3.0 (1,-1,0,0)
18.74 4.7350 2.6 (0,1,-1,1)
18.74 4.7350 2.6 (1,0,-1,1)
18.74 4.7350 2.6 (1,-1,0,1)
25.01 3.5609 1.4 (0,0,0,4)
25.83 3.4496 33.2 (0,1,-1,3)
25.83 3.4496 33.2 (1,0,-1,3)
25.83 3.4496 33.2 (1,-1,0,3)
30.78 2.9045 80.8 (0,1,-1,4)
30.78 2.9045 80.8 (1,0,-1,4)
30.78 2.9045 80.8 (1,-1,0,4)
30.85 2.8986 100.0 (1,1,-2,0)
30.85 2.8986 100.0 (1,-2,1,0)
30.85 2.8986 100.0 (2,-1,-1,0)
36.26 2.4776 1.1 (0,1,-1,5)
36.26 2.4776 1.1 (1,0,-1,5)
36.26 2.4776 1.1 (1,-1,0,5)
36.34 2.4722 4.0 (0,2,-2,1)
36.34 2.4722 4.0 (2,0,-2,1)
36.34 2.4722 4.0 (2,-2,0,1)
37.90 2.3739 14.1 (0,0,0,6)
38.01 2.3675 5.6 (0,2,-2,2)
Get direct link

Energy Properties

Formation Energy/atom
-2.69075
eV/atom
Energy/atom
-8.05343
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.1612
eV/atom
Volume/atom
13.82
ų
c/a Ratio
2.4570

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
AFM
Mag. Sites
4
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

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

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0776
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9589
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
58.388%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0672
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7773
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-557755
Reference Citation

The crystal structure and related material properties of Ba3Cr2MoO9 were obtained from the Materials Project database (MP-ID: mp-557755, 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_Ba3Cr2MoO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79718450
_cell_length_b   5.79719097
_cell_length_c   14.24342200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99976874
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Cr2MoO9
_chemical_formula_sum   'Ba6 Cr4 Mo2 O18'
_cell_volume   414.55362290
_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
  Ba  Ba0  1  0.00000400  0.99999700  0.75000400  1.0
  Ba  Ba1  1  0.99999500  0.00000200  0.25000500  1.0
  Ba  Ba2  1  0.66667400  0.33332700  0.60219100  1.0
  Ba  Ba3  1  0.33332600  0.66667000  0.39782100  1.0
  Ba  Ba4  1  0.33333000  0.66667400  0.10219000  1.0
  Ba  Ba5  1  0.66667200  0.33333300  0.89781900  1.0
  Cr  Cr6  1  0.33333800  0.66666200  0.65935200  1.0
  Cr  Cr7  1  0.66666200  0.33333600  0.15935400  1.0
  Cr  Cr8  1  0.66666600  0.33333600  0.34062900  1.0
  Cr  Cr9  1  0.33333500  0.66667000  0.84063300  1.0
  Mo  Mo10  1  0.00000200  0.99999800  0.50000100  1.0
  Mo  Mo11  1  0.99999900  0.00000100  0.99999800  1.0
  O  O12  1  0.48464500  0.96927500  0.74999600  1.0
  O  O13  1  0.48464900  0.51535100  0.74999900  1.0
  O  O14  1  0.03072400  0.51535600  0.74999700  1.0
  O  O15  1  0.51535700  0.03072400  0.24999400  1.0
  O  O16  1  0.51535100  0.48464500  0.24999400  1.0
  O  O17  1  0.96927500  0.48464300  0.24999400  1.0
  O  O18  1  0.83955200  0.67910600  0.42172400  1.0
  O  O19  1  0.83955000  0.16045000  0.42172500  1.0
  O  O20  1  0.32089500  0.16045000  0.42172500  1.0
  O  O21  1  0.16044900  0.32089100  0.57828200  1.0
  O  O22  1  0.16044700  0.83955300  0.57828100  1.0
  O  O23  1  0.67910900  0.83955300  0.57828100  1.0
  O  O24  1  0.16044700  0.32089500  0.92172500  1.0
  O  O25  1  0.16044700  0.83955000  0.92172400  1.0
  O  O26  1  0.67910300  0.83955300  0.92172500  1.0
  O  O27  1  0.83955200  0.67910700  0.07828000  1.0
  O  O28  1  0.83955300  0.16044800  0.07828000  1.0
  O  O29  1  0.32089200  0.16044600  0.07828000  1.0
Get direct link