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Ba5Cd2Sb5F

High-Entropy Materials HEA

MP-ID: mp-865528 · Space group: Cmcm (#63)

Basic Information

Formula
Ba5Cd2Sb5F
MP-ID
mp-865528
Elements
4
Sites
26
Density
5.5997
g/cm³
Volume
912.91
ų
Cell a
12.0228
Å
Cell b
12.0228
Å
Cell c
15.5618
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
156.06
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
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
9.43 9.3829 18.1 (1,-1,1)
13.65 6.4893 1.2 (1,-1,2)
18.70 4.7461 1.8 (1,-1,3)
18.92 4.6915 1.7 (2,-2,2)
21.50 4.1338 7.0 (1,0,2)
21.88 4.0626 12.9 (2,-1,1)
22.68 3.9204 6.0 (3,-3,0)
22.86 3.8904 3.7 (0,0,4)
22.86 3.8901 8.0 (2,-2,3)
24.04 3.7017 1.2 (2,-1,2)
24.09 3.6936 2.9 (1,-1,4)
25.06 3.5541 2.4 (1,0,3)
25.44 3.5011 26.3 (3,-3,2)
26.04 3.4224 38.8 (3,-2,0)
26.67 3.3425 3.0 (3,-2,1)
27.29 3.2682 41.0 (2,-1,3)
27.49 3.2447 22.2 (2,-2,4)
28.49 3.1327 78.5 (3,-2,2)
28.54 3.1277 20.1 (3,-3,3)
29.36 3.0419 100.0 (1,0,4)
30.40 2.9403 22.7 (4,-4,0)
30.95 2.8892 2.7 (4,-4,1)
31.31 2.8568 2.7 (2,-1,4)
31.31 2.8567 32.6 (3,-2,3)
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Energy Properties

Formation Energy/atom
-1.24142
eV/atom
Energy/atom
-3.86254
eV/atom
Energy above Hull
0.0571
eV/atom
Uncorrected Energy
-3.8270
eV/atom
Volume/atom
35.11
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0016
μB
Mag. Ordering
NM
Mag. Sites
0
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
Ba · 0.385
Element Family
Alkali-AlkEarth
Solute Fraction
0.615
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2203
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1454
J/mol·K
Ω Parameter
2.4233
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.092%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8363
smaller = more stable mixing
VEC
4.923
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.466
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8802
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-865528
Reference Citation

The crystal structure and related material properties of Ba5Cd2Sb5F were obtained from the Materials Project database (MP-ID: mp-865528, 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_Ba5Cd2Sb5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.02281719
_cell_length_b   12.02281719
_cell_length_c   15.56175300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   156.05604763
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5Cd2Sb5F
_chemical_formula_sum   'Ba10 Cd4 Sb10 F2'
_cell_volume   912.91187267
_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  0.00000000  0.00000000  0.50000000  1.0
  Ba  Ba1  1  0.00000000  0.00000000  0.00000000  1.0
  Ba  Ba2  1  0.90449800  0.09550200  0.75000000  1.0
  Ba  Ba3  1  0.09550200  0.90449800  0.25000000  1.0
  Ba  Ba4  1  0.10143900  0.89856100  0.75000000  1.0
  Ba  Ba5  1  0.89856100  0.10143900  0.25000000  1.0
  Ba  Ba6  1  0.72532500  0.27467500  0.11791500  1.0
  Ba  Ba7  1  0.27467500  0.72532500  0.61791500  1.0
  Ba  Ba8  1  0.27467500  0.72532500  0.88208500  1.0
  Ba  Ba9  1  0.72532500  0.27467500  0.38208500  1.0
  Cd  Cd10  1  0.63348300  0.36651700  0.58925000  1.0
  Cd  Cd11  1  0.36651700  0.63348300  0.08925000  1.0
  Cd  Cd12  1  0.36651700  0.63348300  0.41075000  1.0
  Cd  Cd13  1  0.63348300  0.36651700  0.91075000  1.0
  Sb  Sb14  1  0.50947200  0.49052800  0.65847400  1.0
  Sb  Sb15  1  0.49052800  0.50947200  0.15847400  1.0
  Sb  Sb16  1  0.49052800  0.50947200  0.34152600  1.0
  Sb  Sb17  1  0.50947200  0.49052800  0.84152600  1.0
  Sb  Sb18  1  0.70809300  0.29190700  0.75000000  1.0
  Sb  Sb19  1  0.29190700  0.70809300  0.25000000  1.0
  Sb  Sb20  1  0.85117700  0.14882300  0.51014900  1.0
  Sb  Sb21  1  0.14882300  0.85117700  0.01014900  1.0
  Sb  Sb22  1  0.14882300  0.85117700  0.48985100  1.0
  Sb  Sb23  1  0.85117700  0.14882300  0.98985100  1.0
  F  F24  1  0.34989600  0.65010400  0.75000000  1.0
  F  F25  1  0.65010400  0.34989600  0.25000000  1.0
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