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CaAgBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1071876 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CaAgBi
MP-ID
mp-1071876
Elements
3
Sites
6
Density
7.0251
g/cm³
Volume
168.73
ų
Cell a
4.9173
Å
Cell b
4.9173
Å
Cell c
8.0580
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
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
20.86 4.2585 41.0 (1,0,-1,0)
22.06 4.0290 68.4 (0,0,0,2)
23.63 3.7650 28.7 (1,0,-1,1)
30.54 2.9267 100.0 (1,0,-1,2)
36.55 2.4586 99.0 (2,-1,-1,0)
39.67 2.2719 8.3 (1,0,-1,3)
42.45 2.1292 2.3 (2,-2,0,0)
42.45 2.1292 4.7 (2,0,-2,0)
43.10 2.0987 74.2 (2,-1,-1,2)
43.99 2.0586 6.4 (2,0,-2,1)
45.00 2.0145 18.3 (0,0,0,4)
48.35 1.8825 27.4 (2,0,-2,2)
50.09 1.8210 8.8 (1,0,-1,4)
55.04 1.6686 3.6 (2,0,-2,3)
57.24 1.6096 6.0 (3,-1,-2,0)
58.47 1.5784 6.1 (3,-1,-2,1)
59.30 1.5582 47.7 (2,-1,-1,4)
61.52 1.5073 2.7 (1,0,-1,5)
62.10 1.4947 25.5 (3,-1,-2,2)
63.58 1.4634 4.4 (2,0,-2,4)
65.79 1.4195 17.4 (3,0,-3,0)
67.89 1.3806 4.1 (3,-1,-2,3)
70.06 1.3430 3.0 (0,0,0,6)
70.31 1.3388 17.8 (3,0,-3,2)
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Energy Properties

Formation Energy/atom
-0.59412
eV/atom
Energy/atom
-29.55960
eV/atom
Energy above Hull
0.0456
eV/atom
Uncorrected Energy
-3.4225
eV/atom
Volume/atom
28.12
ų
c/a Ratio
1.6387

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
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
Ca · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.2382
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.291%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4611
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-36.997
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.399
Family
Ca-rich Multi-Component
Matrix Element
Ca · 0.333

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1071876
Reference Citation

The crystal structure and related material properties of CaAgBi were obtained from the Materials Project database (MP-ID: mp-1071876, 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_CaAgBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91725410
_cell_length_b   4.91725410
_cell_length_c   8.05803400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000139
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAgBi
_chemical_formula_sum   'Ca2 Ag2 Bi2'
_cell_volume   168.73494098
_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
  Ca  Ca0  1  0.00000000  0.00000000  0.50000000  1.0
  Ca  Ca1  1  0.00000000  0.00000000  0.00000000  1.0
  Ag  Ag2  1  0.33333300  0.66666700  0.75000000  1.0
  Ag  Ag3  1  0.66666700  0.33333300  0.25000000  1.0
  Bi  Bi4  1  0.33333300  0.66666700  0.25000000  1.0
  Bi  Bi5  1  0.66666700  0.33333300  0.75000000  1.0
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