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Ca4TaV3O12

High-Entropy Materials HEA

MP-ID: mp-3291975 · Space group: P-1 (#2)

Basic Information

Formula
Ca4TaV3O12
MP-ID
mp-3291975
Elements
4
Sites
20
Density
5.0754
g/cm³
Volume
224.47
ų
Cell a
5.3803
Å
Cell b
5.4621
Å
Cell c
7.6382
Å
α Angle
90.03
°
β Angle
90.05
°
γ Angle
89.88
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.59 7.6382 76.9 (0,0,1)
16.23 5.4621 45.0 (0,1,0)
16.48 5.3803 43.8 (1,0,0)
19.98 4.4441 26.8 (0,1,-1)
19.99 4.4419 29.3 (0,1,1)
20.18 4.4004 31.6 (1,0,-1)
20.20 4.3968 22.5 (1,0,1)
23.18 3.8371 62.6 (1,1,0)
23.23 3.8291 61.0 (1,-1,0)
23.29 3.8191 59.3 (0,0,2)
25.98 3.4301 30.7 (1,1,-1)
26.00 3.4274 8.5 (1,1,1)
26.03 3.4234 8.2 (1,-1,-1)
26.03 3.4227 31.2 (1,-1,1)
28.51 3.1307 12.5 (0,1,-2)
28.53 3.1291 12.6 (0,1,2)
28.65 3.1156 12.8 (1,0,-2)
28.68 3.1130 12.0 (1,0,2)
32.79 2.7311 96.7 (0,2,0)
33.08 2.7082 90.0 (1,1,-2)
33.11 2.7055 96.8 (1,1,2)
33.13 2.7044 100.0 (1,-1,-2)
33.13 2.7037 89.8 (1,-1,2)
33.31 2.6901 91.5 (2,0,0)
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Energy Properties

Formation Energy/atom
-3.11580
eV/atom
Energy/atom
-12.65001
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.6500
eV/atom
Volume/atom
11.22
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.9996
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.017820
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
1.0627
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8356
J/mol·K
Ω Parameter
1.5440
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.276%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0662
smaller = more stable mixing
VEC
3.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
4.280
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7666
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291975
Reference Citation

The crystal structure and related material properties of Ca4TaV3O12 were obtained from the Materials Project database (MP-ID: mp-3291975, 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_Ca4TaV3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38028923
_cell_length_b   5.46214119
_cell_length_c   7.63815606
_cell_angle_alpha   90.03070984
_cell_angle_beta   90.05063751
_cell_angle_gamma   89.88037101
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4TaV3O12
_chemical_formula_sum   'Ca4 Ta1 V3 O12'
_cell_volume   224.46875316
_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  0.99279883  0.03844069  0.73868680  1.0
  Ca  Ca1  1  0.49052868  0.45575447  0.26014316  1.0
  Ca  Ca2  1  0.50947132  0.54424553  0.73985684  1.0
  Ca  Ca3  1  0.00720117  0.96155931  0.26131320  1.0
  Ta  Ta4  1  0.00000000  0.50000000  0.00000000  1.0
  V  V5  1  0.50000000  0.00000000  0.50000000  1.0
  V  V6  1  0.00000000  0.50000000  0.50000000  1.0
  V  V7  1  0.50000000  0.00000000  0.00000000  1.0
  O  O8  1  0.92065435  0.52048012  0.25067335  1.0
  O  O9  1  0.43000571  0.98452362  0.75897221  1.0
  O  O10  1  0.56999429  0.01547638  0.24102779  1.0
  O  O11  1  0.07934565  0.47951988  0.74932665  1.0
  O  O12  1  0.70105812  0.29872761  0.95843262  1.0
  O  O13  1  0.19947356  0.20217773  0.04357201  1.0
  O  O14  1  0.78452155  0.78045229  0.53611474  1.0
  O  O15  1  0.28339778  0.71948792  0.46584303  1.0
  O  O16  1  0.71660222  0.28051208  0.53415697  1.0
  O  O17  1  0.21547845  0.21954771  0.46388526  1.0
  O  O18  1  0.29894188  0.70127239  0.04156738  1.0
  O  O19  1  0.80052644  0.79782227  0.95642799  1.0
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