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Ca(MoO2)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1044218 · Space group: R-3m (#166)

Basic Information

Formula
Ca(MoO2)4
MP-ID
mp-1044218
Elements
3
Sites
13
Density
4.6193
g/cm³
Volume
198.37
ų
Cell a
6.6495
Å
Cell b
6.6495
Å
Cell c
6.6495
Å
α Angle
58.00
°
β Angle
58.00
°
γ Angle
58.00
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
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
16.09 5.5098 100.0 (1,1,1)
16.76 5.2902 4.4 (1,0,0)
19.18 4.6269 1.6 (1,0,1)
32.50 2.7549 12.3 (2,2,2)
32.52 2.7530 35.8 (1,1,-1)
33.89 2.6451 17.9 (2,0,0)
33.89 2.6451 8.9 (0,0,2)
38.93 2.3134 58.3 (2,2,0)
42.37 2.1330 11.6 (3,1,1)
49.64 1.8366 1.9 (3,3,3)
50.63 1.8030 17.3 (3,3,1)
55.31 1.6609 16.3 (4,2,2)
57.14 1.6119 6.0 (2,-2,0)
57.14 1.6119 12.0 (2,0,-2)
59.78 1.5471 5.4 (3,-1,1)
59.78 1.5471 10.9 (3,1,-1)
65.64 1.4224 4.3 (4,2,4)
65.64 1.4224 2.2 (4,4,2)
67.30 1.3913 3.2 (4,0,2)
67.30 1.3913 6.4 (4,2,0)
67.31 1.3910 2.9 (3,-1,-1)
67.31 1.3910 1.4 (1,1,-3)
68.07 1.3775 2.3 (4,4,4)
68.12 1.3765 4.0 (2,2,-2)
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Energy Properties

Formation Energy/atom
-2.03496
eV/atom
Energy/atom
-8.57126
eV/atom
Energy above Hull
0.1388
eV/atom
Uncorrected Energy
-7.1633
eV/atom
Volume/atom
15.26
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
10.0002
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.050410
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.615
Element Family
Metalloid-Nonmetal
Solute Fraction
0.385
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8587
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.1396
J/mol·K
Ω Parameter
2.5076
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
48.886%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7899
smaller = more stable mixing
VEC
4.462
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
2.877
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7817
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.518
Family
O-rich Multi-Component
Matrix Element
O · 0.615

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1044218
Reference Citation

The crystal structure and related material properties of Ca(MoO2)4 were obtained from the Materials Project database (MP-ID: mp-1044218, 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_Ca(MoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64950738
_cell_length_b   6.64950738
_cell_length_c   6.64950708
_cell_angle_alpha   58.00263300
_cell_angle_beta   58.00263300
_cell_angle_gamma   58.00263738
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(MoO2)4
_chemical_formula_sum   'Ca1 Mo4 O8'
_cell_volume   198.37422448
_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
  Ca  Ca0  1  0.50000000  0.50000000  0.50000000  1.0
  Mo  Mo1  1  0.00000000  0.50000000  0.50000000  1.0
  Mo  Mo2  1  0.50000000  0.00000000  0.50000000  1.0
  Mo  Mo3  1  0.50000000  0.50000000  0.00000000  1.0
  Mo  Mo4  1  0.00000000  0.00000000  0.00000000  1.0
  O  O5  1  0.27939700  0.76230800  0.76230800  1.0
  O  O6  1  0.23769200  0.23769200  0.72060300  1.0
  O  O7  1  0.72060300  0.23769200  0.23769200  1.0
  O  O8  1  0.23769200  0.72060300  0.23769200  1.0
  O  O9  1  0.27697500  0.27697500  0.27697500  1.0
  O  O10  1  0.72302500  0.72302500  0.72302500  1.0
  O  O11  1  0.76230800  0.27939700  0.76230800  1.0
  O  O12  1  0.76230800  0.76230800  0.27939700  1.0
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