KCa(PrB12)2

高熵材料 HEA

MP-ID: mp-3296194 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

KCa(PrB12)2

MP-ID

mp-3296194

Elements

Sites

Density

3.5903

g/cm³

Volume

286.96

Å³

Cell a

7.1944

Cell b

7.1944

Cell c

5.8815

α Angle

90.00

β Angle

90.00

γ Angle

109.50

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
15.06	5.8815	32.8	(0,0,1)
15.08	5.8751	32.7	(1,-1,0)
21.38	4.1566	42.8	(1,-1,1)
21.40	4.1524	21.4	(1,1,0)
26.27	3.3922	18.4	(1,1,1)
26.28	3.3909	18.3	(2,0,0)
30.40	2.9407	25.1	(0,0,2)
30.43	2.9377	100.0	(2,0,1)
30.43	2.9375	24.9	(2,-2,0)
34.09	2.6297	9.5	(1,-1,2)
34.12	2.6280	9.5	(2,-2,1)
37.48	2.3999	32.5	(1,1,2)
37.50	2.3981	32.4	(3,-1,0)
40.61	2.2217	6.0	(2,0,2)
40.61	2.2217	6.0	(0,2,2)
40.63	2.2206	11.9	(3,-1,1)
43.55	2.0783	22.3	(2,-2,2)
43.59	2.0762	11.1	(2,2,0)
46.31	1.9605	2.1	(0,0,3)
46.36	1.9584	2.1	(3,-3,0)
46.38	1.9578	4.2	(2,2,1)
46.38	1.9576	2.1	(3,1,0)
46.38	1.9576	2.1	(1,3,0)
48.98	1.8597	11.6	(1,-1,3)

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Energy Properties

Formation Energy/atom

-0.46550

eV/atom

Energy/atom

-9.32896

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.3290

eV/atom

Volume/atom

10.25

Å³

c/a Ratio

0.8175

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.857

Element Family

Metalloid-Nonmetal

Solute Fraction

0.143

Interstitial Fraction

0.857

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

4.5639

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.860%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3601

smaller = more stable mixing

VEC

2.893

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.190

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4030

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoas

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296194

Reference Citation

The crystal structure and related material properties of KCa(PrB12)2 were obtained from the Materials Project database (MP-ID: mp-3296194, 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_KCa(PrB12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19435764
_cell_length_b   7.19435655
_cell_length_c   5.88145494
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.49553871
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa(PrB12)2
_chemical_formula_sum   'K1 Ca1 Pr2 B24'
_cell_volume   286.96390903
_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
  Ca  Ca1  1  0.50000000  0.50000000  0.00000000  1.0
  Pr  Pr2  1  0.75200408  0.24799592  0.50000000  1.0
  Pr  Pr3  1  0.24799592  0.75200408  0.50000000  1.0
  B  B4  1  0.17683134  0.32566346  0.64959663  1.0
  B  B5  1  0.92444777  0.57409674  0.14864789  1.0
  B  B6  1  0.67433654  0.82316866  0.64959663  1.0
  B  B7  1  0.42590326  0.07555223  0.14864789  1.0
  B  B8  1  0.17683134  0.32566346  0.35040337  1.0
  B  B9  1  0.92444777  0.57409674  0.85135211  1.0
  B  B10  1  0.67433654  0.82316866  0.35040337  1.0
  B  B11  1  0.42590326  0.07555223  0.85135211  1.0
  B  B12  1  0.39985005  0.39985005  0.50000000  1.0
  B  B13  1  0.14826539  0.65003711  0.00000000  1.0
  B  B14  1  0.89834283  0.89834283  0.50000000  1.0
  B  B15  1  0.65003711  0.14826539  0.00000000  1.0
  B  B16  1  0.32566346  0.17683134  0.64959663  1.0
  B  B17  1  0.07555223  0.42590326  0.14864789  1.0
  B  B18  1  0.82316866  0.67433654  0.64959663  1.0
  B  B19  1  0.57409674  0.92444777  0.14864789  1.0
  B  B20  1  0.10165717  0.10165717  0.50000000  1.0
  B  B21  1  0.85173461  0.34996289  0.00000000  1.0
  B  B22  1  0.60014995  0.60014995  0.50000000  1.0
  B  B23  1  0.34996289  0.85173461  0.00000000  1.0
  B  B24  1  0.32566346  0.17683134  0.35040337  1.0
  B  B25  1  0.07555223  0.42590326  0.85135211  1.0
  B  B26  1  0.82316866  0.67433654  0.35040337  1.0
  B  B27  1  0.57409674  0.92444777  0.85135211  1.0

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