CaMg14Bi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028126 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CaMg14Bi

MP-ID

mp-1028126

Elements

Sites

Density

2.4986

g/cm³

Volume

391.66

Å³

Cell a

6.5317

Cell b

6.5317

Cell c

10.6006

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.34	10.6006	60.7	(0,0,0,1)
15.67	5.6566	71.7	(1,0,-1,0)
16.73	5.3003	21.5	(0,0,0,2)
17.77	4.9905	75.8	(1,0,-1,1)
22.99	3.8677	64.4	(1,0,-1,2)
25.20	3.5335	5.7	(0,0,0,3)
27.31	3.2658	6.9	(2,-1,-1,0)
27.31	3.2658	13.8	(1,1,-2,0)
28.60	3.1211	8.2	(2,-1,-1,1)
28.60	3.1211	16.4	(1,1,-2,1)
29.81	2.9969	22.0	(1,0,-1,3)
31.63	2.8283	45.0	(2,0,-2,0)
32.19	2.7804	27.2	(2,-1,-1,2)
32.77	2.7327	12.0	(2,0,-2,1)
32.77	2.7327	6.0	(0,2,-2,1)
33.82	2.6501	38.2	(0,0,0,4)
35.99	2.4953	100.0	(2,0,-2,2)
35.99	2.4953	50.0	(0,2,-2,2)
37.48	2.3998	17.7	(1,0,-1,4)
37.50	2.3984	13.5	(2,-1,-1,3)
40.87	2.2081	6.7	(2,0,-2,3)
40.87	2.2081	3.4	(0,2,-2,3)
42.27	2.1380	4.7	(3,-1,-2,0)
42.27	2.1380	9.3	(2,1,-3,0)

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Energy Properties

Formation Energy/atom

0.02344

eV/atom

Energy/atom

-1.77170

eV/atom

Energy above Hull

0.1295

eV/atom

Uncorrected Energy

-1.7717

eV/atom

Volume/atom

24.48

Å³

c/a Ratio

1.6229

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.8292

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.518%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1921

smaller = more stable mixing

VEC

2.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.234

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.776

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmxi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028126

Reference Citation

The crystal structure and related material properties of CaMg14Bi were obtained from the Materials Project database (MP-ID: mp-1028126, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CaMg14Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53168507
_cell_length_b   6.53168452
_cell_length_c   10.60055327
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000285
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg14Bi
_chemical_formula_sum   'Ca1 Mg14 Bi1'
_cell_volume   391.66033300
_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  0.16666700  0.33333300  0.12500000  1.0
  Mg  Mg1  1  0.17072802  0.83536351  0.12500000  1.0
  Mg  Mg2  1  0.16252737  0.83126319  0.62500000  1.0
  Mg  Mg3  1  0.66463649  0.32927198  0.12500000  1.0
  Mg  Mg4  1  0.66873681  0.33747263  0.62500000  1.0
  Mg  Mg5  1  0.66463649  0.83536351  0.12500000  1.0
  Mg  Mg6  1  0.66873681  0.83126319  0.62500000  1.0
  Mg  Mg7  1  0.33620174  0.16379826  0.37604585  1.0
  Mg  Mg8  1  0.33620174  0.16379826  0.87395415  1.0
  Mg  Mg9  1  0.33620174  0.67240448  0.37604585  1.0
  Mg  Mg10  1  0.33620174  0.67240448  0.87395415  1.0
  Mg  Mg11  1  0.82759552  0.16379826  0.37604585  1.0
  Mg  Mg12  1  0.82759552  0.16379826  0.87395415  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37084549  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87915451  1.0
  Bi  Bi15  1  0.16666700  0.33333300  0.62500000  1.0

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