CaLaFeAgO6

High-Entropy Materials HEA

MP-ID: mp-1043917 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

CaLaFeAgO6

MP-ID

mp-1043917

Elements

Sites

Density

5.7295

g/cm³

Volume

508.57

Å³

Cell a

5.6284

Cell b

15.5821

Cell c

5.7991

α Angle

89.98

β Angle

89.92

γ Angle

89.48

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

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
15.28	5.7991	3.9	(0,0,1)
19.08	4.6526	35.7	(0,2,1)
19.08	4.6511	35.6	(0,2,-1)
19.37	4.5819	32.1	(1,2,0)
19.54	4.5428	42.4	(1,-2,0)
21.99	4.0416	2.1	(1,0,1)
22.02	4.0360	2.1	(1,0,-1)
24.75	3.5975	7.0	(1,2,1)
24.78	3.5928	6.9	(1,2,-1)
24.89	3.5778	7.0	(1,-2,1)
24.91	3.5746	6.9	(1,-2,-1)
27.58	3.2341	1.3	(0,4,1)
27.59	3.2331	1.3	(0,4,-1)
30.84	2.8995	90.9	(0,0,2)
31.80	2.8142	100.0	(1,4,1)
31.80	2.8141	95.5	(2,0,0)
31.83	2.8116	99.8	(1,4,-1)
32.02	2.7953	95.6	(1,-4,1)
32.03	2.7941	95.6	(1,-4,-1)
32.96	2.7177	6.9	(0,2,2)
32.97	2.7171	6.9	(0,2,-2)
34.79	2.5790	3.0	(1,0,2)
34.83	2.5761	3.0	(1,0,-2)
35.44	2.5331	1.5	(2,0,1)

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Energy Properties

Formation Energy/atom

-2.17262

eV/atom

Energy/atom

-6.96685

eV/atom

Energy above Hull

0.0550

eV/atom

Uncorrected Energy

-6.3291

eV/atom

Volume/atom

12.71

Å³

c/a Ratio

1.0303

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0249

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

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

1.2275

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2057

J/mol·K

Ω Parameter

3.0032

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.124%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0030

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.931

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7627

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkiq aaadpska

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043917

Reference Citation

The crystal structure and related material properties of CaLaFeAgO6 were obtained from the Materials Project database (MP-ID: mp-1043917, 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

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Raw CIF Data

# generated using pymatgen
data_CaLaFeAgO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62841770
_cell_length_b   15.58214099
_cell_length_c   5.79907447
_cell_angle_alpha   89.98001672
_cell_angle_beta   89.92062798
_cell_angle_gamma   89.48229961
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaFeAgO6
_chemical_formula_sum   'Ca4 La4 Fe4 Ag4 O24'
_cell_volume   508.57377997
_cell_formula_units_Z   4
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  0.51581000  0.12575800  0.55909000  1.0
  Ca  Ca1  1  0.51578600  0.62575700  0.55913000  1.0
  Ca  Ca2  1  0.01633600  0.37571900  0.94087500  1.0
  Ca  Ca3  1  0.01632400  0.87568800  0.94075000  1.0
  La  La4  1  0.98611800  0.12451300  0.05240900  1.0
  La  La5  1  0.98609800  0.62448600  0.05249700  1.0
  La  La6  1  0.48587600  0.37447100  0.44768000  1.0
  La  La7  1  0.48586200  0.87445900  0.44773200  1.0
  Fe  Fe8  1  0.99961300  0.50024300  0.50248500  1.0
  Fe  Fe9  1  0.49951000  0.75034500  0.99791600  1.0
  Fe  Fe10  1  0.99952100  0.00037100  0.50238800  1.0
  Fe  Fe11  1  0.49946800  0.25025400  0.99786200  1.0
  Ag  Ag12  1  0.00005500  0.24962800  0.50096900  1.0
  Ag  Ag13  1  0.00002700  0.74964700  0.50101500  1.0
  Ag  Ag14  1  0.50045500  0.49974400  0.99947600  1.0
  Ag  Ag15  1  0.50039800  0.99973400  0.99939400  1.0
  O  O16  1  0.60371600  0.37283200  0.03371000  1.0
  O  O17  1  0.60375800  0.87280400  0.03369800  1.0
  O  O18  1  0.10442700  0.12282900  0.46509800  1.0
  O  O19  1  0.10439100  0.62277100  0.46509200  1.0
  O  O20  1  0.18512100  0.47354000  0.21765600  1.0
  O  O21  1  0.18509800  0.97352400  0.21757500  1.0
  O  O22  1  0.68440000  0.22376700  0.28196100  1.0
  O  O23  1  0.68434000  0.72377800  0.28194600  1.0
  O  O24  1  0.21187400  0.27538300  0.18964800  1.0
  O  O25  1  0.21183500  0.77540700  0.18960800  1.0
  O  O26  1  0.71209800  0.02515900  0.31118000  1.0
  O  O27  1  0.71213400  0.52515300  0.31115800  1.0
  O  O28  1  0.90538000  0.37707700  0.53932700  1.0
  O  O29  1  0.90542800  0.87711300  0.53921400  1.0
  O  O30  1  0.40416300  0.12712500  0.95980300  1.0
  O  O31  1  0.40418000  0.62714700  0.95982800  1.0
  O  O32  1  0.31059000  0.27561400  0.72043100  1.0
  O  O33  1  0.31065500  0.77563300  0.72045700  1.0
  O  O34  1  0.81025100  0.02570500  0.78028100  1.0
  O  O35  1  0.81027100  0.52569200  0.78026700  1.0
  O  O36  1  0.28166600  0.47527900  0.69459200  1.0
  O  O37  1  0.28168700  0.97525100  0.69444600  1.0
  O  O38  1  0.78265700  0.22527000  0.80562400  1.0
  O  O39  1  0.78261700  0.72531800  0.80573200  1.0

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