CaLaVFeO6

High-Entropy Materials HEA

MP-ID: mp-1043924 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

CaLaVFeO6

MP-ID

mp-1043924

Elements

Sites

Density

5.3241

g/cm³

Volume

238.14

Å³

Cell a

5.5260

Cell b

7.7038

Cell c

5.5940

α Angle

90.00

β Angle

90.00

γ Angle

89.81

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
15.84	5.5940	1.9	(0,0,1)
19.61	4.5265	44.7	(0,1,-1)
19.61	4.5265	44.7	(0,1,1)
19.74	4.4973	47.7	(1,1,0)
19.80	4.4831	46.0	(1,-1,0)
22.62	3.9313	4.9	(1,0,-1)
22.62	3.9313	4.9	(1,0,1)
23.09	3.8519	6.5	(0,2,0)
25.41	3.5051	3.9	(1,1,-1)
25.41	3.5050	3.9	(1,1,1)
25.46	3.4983	3.9	(1,-1,-1)
25.46	3.4983	3.9	(1,-1,1)
32.00	2.7970	96.7	(0,0,2)
32.40	2.7630	92.9	(2,0,0)
32.50	2.7546	100.0	(1,2,-1)
32.50	2.7546	100.0	(1,2,1)
32.58	2.7481	96.9	(1,-2,-1)
32.58	2.7481	96.9	(1,-2,1)
34.10	2.6291	4.6	(0,1,-2)
34.10	2.6291	4.6	(0,1,2)
35.99	2.4955	1.7	(1,0,-2)
35.99	2.4955	1.7	(1,0,2)
37.88	2.3751	8.3	(1,1,-2)
37.88	2.3751	8.3	(1,1,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.88901

eV/atom

Energy/atom

-8.30734

eV/atom

Energy above Hull

0.0120

eV/atom

Uncorrected Energy

-7.4995

eV/atom

Volume/atom

11.91

Å³

c/a Ratio

1.0123

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9999

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.033590

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

5.8334

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.989%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0283

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.160

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7627

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachkiu aaadrwxa aaaeirxa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043924

Reference Citation

The crystal structure and related material properties of CaLaVFeO6 were obtained from the Materials Project database (MP-ID: mp-1043924, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CaLaVFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52595428
_cell_length_b   7.70377337
_cell_length_c   5.59398200
_cell_angle_alpha   90.00004303
_cell_angle_beta   90.00025761
_cell_angle_gamma   89.80854032
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaVFeO6
_chemical_formula_sum   'Ca2 La2 V2 Fe2 O12'
_cell_volume   238.13839686
_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  0.51319800  0.25035400  0.54037200  1.0
  Ca  Ca1  1  0.01321100  0.75034800  0.95962300  1.0
  La  La2  1  0.98882800  0.24904300  0.03120800  1.0
  La  La3  1  0.48882300  0.74903300  0.46880300  1.0
  V  V4  1  0.99981200  0.49875000  0.50054300  1.0
  V  V5  1  0.49981400  0.99875500  0.99946000  1.0
  Fe  Fe6  1  0.99897800  0.00036000  0.50000300  1.0
  Fe  Fe7  1  0.49898200  0.50036000  0.99999000  1.0
  O  O8  1  0.58304800  0.75999500  0.01463200  1.0
  O  O9  1  0.08304800  0.25999700  0.48537100  1.0
  O  O10  1  0.21575800  0.95666000  0.21139700  1.0
  O  O11  1  0.71575200  0.45665700  0.28860800  1.0
  O  O12  1  0.21182400  0.54518300  0.21641400  1.0
  O  O13  1  0.71182800  0.04518100  0.28358400  1.0
  O  O14  1  0.92493500  0.74051300  0.51892900  1.0
  O  O15  1  0.42493900  0.24051400  0.98106700  1.0
  O  O16  1  0.28045200  0.54138400  0.71674000  1.0
  O  O17  1  0.78045400  0.04138300  0.78326000  1.0
  O  O18  1  0.28316000  0.95776400  0.71947800  1.0
  O  O19  1  0.78316100  0.45776200  0.78051800  1.0

Get direct link