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CaY6FeBr12

High-Entropy Materials HEA

MP-ID: mp-3292218 · Space group: R-3 (#148)

Basic Information

Formula
CaY6FeBr12
MP-ID
mp-3292218
Elements
4
Sites
20
Density
4.1880
g/cm³
Volume
629.72
ų
Cell a
9.0847
Å
Cell b
9.0847
Å
Cell c
9.0847
Å
α Angle
106.68
°
β Angle
106.68
°
γ Angle
106.68
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
11.11 7.9653 17.9 (1,0,0)
12.14 7.2879 14.9 (1,0,-1)
16.49 5.3769 3.4 (1,1,-1)
18.66 4.7556 2.3 (1,1,0)
20.53 4.3268 4.1 (2,0,-1)
21.11 4.2077 1.6 (2,-1,-1)
22.32 3.9827 1.5 (2,0,0)
24.43 3.6440 1.6 (2,0,-2)
25.49 3.4949 3.1 (2,1,-1)
26.03 3.4226 5.2 (1,1,1)
26.91 3.3137 14.5 (2,1,-2)
28.82 3.0979 2.1 (2,1,0)
28.82 3.0979 2.2 (2,0,1)
30.92 2.8924 100.0 (3,0,-1)
32.11 2.7872 2.4 (3,0,-2)
32.50 2.7546 2.5 (3,-1,-2)
33.33 2.6885 2.3 (2,2,-2)
33.76 2.6551 1.8 (2,2,-1)
35.59 2.5223 4.5 (3,1,-2)
35.69 2.5154 2.5 (2,1,1)
36.00 2.4947 1.9 (3,1,-1)
36.66 2.4516 1.9 (3,-2,-2)
38.75 2.3236 1.8 (3,-1,-3)
39.79 2.2655 1.5 (4,-1,-1)
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Energy Properties

Formation Energy/atom
-1.83650
eV/atom
Energy/atom
-16.95849
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.9585
eV/atom
Volume/atom
31.49
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
1.9980
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.003170
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 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
0.9673
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0418
J/mol·K
Ω Parameter
47.3613
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.025%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8406
smaller = more stable mixing
VEC
4.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.144
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6977
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3292218
Reference Citation

The crystal structure and related material properties of CaY6FeBr12 were obtained from the Materials Project database (MP-ID: mp-3292218, 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_CaY6FeBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.08469537
_cell_length_b   9.08469594
_cell_length_c   9.08469653
_cell_angle_alpha   106.68454753
_cell_angle_beta   106.68454981
_cell_angle_gamma   106.68453150
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY6FeBr12
_chemical_formula_sum   'Ca1 Y6 Fe1 Br12'
_cell_volume   629.71620202
_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  0.00000000  0.00000000  0.00000000  1.0
  Y  Y1  1  0.80737044  0.52266822  0.60088586  1.0
  Y  Y2  1  0.52266822  0.60088586  0.80737044  1.0
  Y  Y3  1  0.19262956  0.47733178  0.39911414  1.0
  Y  Y4  1  0.47733178  0.39911414  0.19262956  1.0
  Y  Y5  1  0.60088586  0.80737044  0.52266822  1.0
  Y  Y6  1  0.39911414  0.19262956  0.47733178  1.0
  Fe  Fe7  1  0.50000000  0.50000000  0.50000000  1.0
  Br  Br8  1  0.72338530  0.17680030  0.57313458  1.0
  Br  Br9  1  0.95708461  0.87646741  0.65263557  1.0
  Br  Br10  1  0.57313458  0.72338530  0.17680030  1.0
  Br  Br11  1  0.12353259  0.34736443  0.04291539  1.0
  Br  Br12  1  0.65263557  0.95708461  0.87646741  1.0
  Br  Br13  1  0.87646741  0.65263557  0.95708461  1.0
  Br  Br14  1  0.04291539  0.12353259  0.34736443  1.0
  Br  Br15  1  0.82319970  0.42686542  0.27661470  1.0
  Br  Br16  1  0.34736443  0.04291539  0.12353259  1.0
  Br  Br17  1  0.27661470  0.82319970  0.42686542  1.0
  Br  Br18  1  0.17680030  0.57313458  0.72338530  1.0
  Br  Br19  1  0.42686542  0.27661470  0.82319970  1.0
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