KLaCO4

High-Entropy Materials HEA

MP-ID: mp-669435 · Space group: Pcca (#54)

Materials Project API

Basic Information

Formula

KLaCO4

MP-ID

mp-669435

Elements

Sites

Density

2.8658

g/cm³

Volume

588.73

Å³

Cell a

5.9284

Cell b

5.9589

Cell c

16.6651

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pcca

Point Group

mmm

Crystal System

Orthorhombic

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
5.30	16.6651	100.0	(0,0,1)
10.62	8.3326	22.1	(0,0,2)
21.81	4.0752	19.9	(1,1,1)
23.71	3.7525	16.0	(1,1,2)
26.60	3.3516	22.7	(1,1,3)
29.99	2.9795	8.1	(0,2,0)
30.15	2.9642	7.5	(2,0,0)
30.21	2.9588	7.5	(1,1,4)
30.48	2.9330	1.3	(0,2,1)
30.63	2.9184	1.2	(2,0,1)
31.90	2.8055	3.1	(0,2,2)
32.05	2.7928	3.4	(2,0,2)
32.23	2.7775	5.3	(0,0,6)
34.34	2.6115	11.2	(1,1,5)
37.79	2.3807	1.2	(0,0,7)
38.86	2.3172	2.1	(1,1,6)
43.04	2.1014	7.9	(2,2,0)
43.40	2.0849	2.7	(2,2,1)
43.44	2.0831	2.1	(0,0,8)
44.46	2.0376	4.5	(2,2,2)
44.60	2.0316	6.1	(0,2,6)
44.71	2.0268	6.1	(2,0,6)
48.65	1.8715	1.1	(1,3,1)
48.98	1.8599	1.3	(0,2,7)

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Energy Properties

Formation Energy/atom

-1.89862

eV/atom

Energy/atom

-6.91151

eV/atom

Energy above Hull

0.8785

eV/atom

Uncorrected Energy

-6.5189

eV/atom

Volume/atom

21.03

Å³

c/a Ratio

2.8111

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

1.0659

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

62.820%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0852

smaller = more stable mixing

VEC

3.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.163

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadvvnl aaaegfou

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-669435

Reference Citation

The crystal structure and related material properties of KLaCO4 were obtained from the Materials Project database (MP-ID: mp-669435, 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_KLaCO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92842300
_cell_length_b   5.95890900
_cell_length_c   16.66513300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaCO4
_chemical_formula_sum   'K4 La4 C4 O16'
_cell_volume   588.72803977
_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
  K  K0  1  0.75000000  0.50000000  0.42360500  1.0
  K  K1  1  0.25000000  0.50000000  0.57639500  1.0
  K  K2  1  0.75000000  0.00000000  0.57639500  1.0
  K  K3  1  0.25000000  0.00000000  0.42360500  1.0
  La  La4  1  0.25000000  0.50000000  0.92775300  1.0
  La  La5  1  0.75000000  0.50000000  0.07224700  1.0
  La  La6  1  0.75000000  0.00000000  0.92775300  1.0
  La  La7  1  0.25000000  0.00000000  0.07224700  1.0
  C  C8  1  0.75000000  0.50000000  0.23685500  1.0
  C  C9  1  0.25000000  0.50000000  0.76314500  1.0
  C  C10  1  0.25000000  0.00000000  0.23685500  1.0
  C  C11  1  0.75000000  0.00000000  0.76314500  1.0
  O  O12  1  0.25000000  0.00000000  0.57690800  1.0
  O  O13  1  0.75000000  0.00000000  0.42309200  1.0
  O  O14  1  0.38965000  0.87528500  0.20454000  1.0
  O  O15  1  0.61035000  0.37528500  0.20454000  1.0
  O  O16  1  0.38965000  0.62471500  0.79546000  1.0
  O  O17  1  0.11035000  0.12471500  0.20454000  1.0
  O  O18  1  0.50972400  0.75000000  0.00000000  1.0
  O  O19  1  0.00972400  0.75000000  0.00000000  1.0
  O  O20  1  0.61035000  0.12471500  0.79546000  1.0
  O  O21  1  0.88965000  0.87528500  0.79546000  1.0
  O  O22  1  0.25000000  0.50000000  0.42309200  1.0
  O  O23  1  0.99027600  0.25000000  0.00000000  1.0
  O  O24  1  0.75000000  0.50000000  0.57690800  1.0
  O  O25  1  0.11035000  0.37528500  0.79546000  1.0
  O  O26  1  0.49027600  0.25000000  0.00000000  1.0
  O  O27  1  0.88965000  0.62471500  0.20454000  1.0

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