KCe(PrB12)2

High-Entropy Materials HEA

MP-ID: mp-3292850 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

KCe(PrB12)2

MP-ID

mp-3292850

Elements

Sites

Density

4.1756

g/cm³

Volume

286.53

Å³

Cell a

7.1818

Cell b

7.1818

Cell c

5.8872

α Angle

90.00

β Angle

90.00

γ Angle

109.34

Space Group

Cmmm

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
13.06	6.7767	13.1	(1,0,0)
15.05	5.8872	5.7	(0,0,1)
15.12	5.8591	5.6	(1,-1,0)
19.98	4.4443	11.7	(1,0,1)
21.39	4.1533	27.4	(1,1,0)
21.40	4.1529	54.8	(1,-1,1)
25.19	3.5347	4.0	(2,-1,0)
26.26	3.3938	3.2	(1,1,1)
26.30	3.3883	3.2	(2,0,0)
29.47	3.0305	3.4	(2,-1,1)
30.37	2.9436	25.2	(0,0,2)
30.44	2.9367	100.0	(2,0,1)
30.51	2.9295	24.7	(2,-2,0)
33.18	2.6999	2.9	(1,0,2)
33.25	2.6947	1.4	(2,1,0)
34.09	2.6303	1.7	(1,-1,2)
34.19	2.6228	1.6	(2,-2,1)
36.68	2.4502	1.3	(2,1,1)
36.68	2.4502	1.3	(1,2,1)
37.45	2.4016	32.0	(1,1,2)
37.57	2.3939	31.8	(3,-1,0)
39.85	2.2620	2.5	(2,-1,2)
40.60	2.2222	1.0	(2,0,2)
40.60	2.2222	1.0	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.48528

eV/atom

Energy/atom

-10.19883

eV/atom

Energy above Hull

0.0053

eV/atom

Uncorrected Energy

-10.1988

eV/atom

Volume/atom

10.23

Å³

c/a Ratio

0.8197

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

B · 0.857

Element Family

Metalloid-Nonmetal

Solute Fraction

0.143

Interstitial Fraction

0.857

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.5586

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.6446

J/mol·K

Ω Parameter

3.1615

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.063%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3500

smaller = more stable mixing

VEC

2.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.158

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4030

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjcc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292850

Reference Citation

The crystal structure and related material properties of KCe(PrB12)2 were obtained from the Materials Project database (MP-ID: mp-3292850, 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_KCe(PrB12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18182105
_cell_length_b   7.18182049
_cell_length_c   5.88723043
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.33689727
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCe(PrB12)2
_chemical_formula_sum   'K1 Ce1 Pr2 B24'
_cell_volume   286.52500447
_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
  K  K0  1  0.00000000  0.00000000  0.00000000  1.0
  Ce  Ce1  1  0.50000000  0.50000000  0.00000000  1.0
  Pr  Pr2  1  0.75212476  0.24787524  0.50000000  1.0
  Pr  Pr3  1  0.24787524  0.75212476  0.50000000  1.0
  B  B4  1  0.17633709  0.32572526  0.64967923  1.0
  B  B5  1  0.92416835  0.57440152  0.14867681  1.0
  B  B6  1  0.67427474  0.82366291  0.64967923  1.0
  B  B7  1  0.42559848  0.07583165  0.14867681  1.0
  B  B8  1  0.17633709  0.32572526  0.35032077  1.0
  B  B9  1  0.92416835  0.57440152  0.85132319  1.0
  B  B10  1  0.67427474  0.82366291  0.35032077  1.0
  B  B11  1  0.42559848  0.07583165  0.85132319  1.0
  B  B12  1  0.40012587  0.40012587  0.50000000  1.0
  B  B13  1  0.14821131  0.65076775  0.00000000  1.0
  B  B14  1  0.89871245  0.89871245  0.50000000  1.0
  B  B15  1  0.65076775  0.14821131  0.00000000  1.0
  B  B16  1  0.32572526  0.17633709  0.64967923  1.0
  B  B17  1  0.07583165  0.42559848  0.14867681  1.0
  B  B18  1  0.82366291  0.67427474  0.64967923  1.0
  B  B19  1  0.57440152  0.92416835  0.14867681  1.0
  B  B20  1  0.10128755  0.10128755  0.50000000  1.0
  B  B21  1  0.85178869  0.34923225  0.00000000  1.0
  B  B22  1  0.59987413  0.59987413  0.50000000  1.0
  B  B23  1  0.34923225  0.85178869  0.00000000  1.0
  B  B24  1  0.32572526  0.17633709  0.35032077  1.0
  B  B25  1  0.07583165  0.42559848  0.85132319  1.0
  B  B26  1  0.82366291  0.67427474  0.35032077  1.0
  B  B27  1  0.57440152  0.92416835  0.85132319  1.0

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