KAc(NdB12)2

High-Entropy Materials HEA

MP-ID: mp-3293065 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

KAc(NdB12)2

MP-ID

mp-3293065

Elements

Sites

Density

4.6719

g/cm³

Volume

289.34

Å³

Cell a

7.2075

Cell b

7.2075

Cell c

5.9028

α Angle

90.00

β Angle

90.00

γ Angle

109.34

Space Group

Amm2

Point Group

mm2

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
13.02	6.8009	15.5	(1,0,0)
15.01	5.9028	12.0	(0,0,1)
15.07	5.8801	11.9	(1,-1,0)
19.92	4.4578	14.3	(1,0,1)
21.32	4.1681	31.0	(1,1,0)
21.33	4.1658	62.0	(1,-1,1)
25.10	3.5474	4.9	(2,-1,0)
26.17	3.4048	6.9	(1,1,1)
26.21	3.4004	6.8	(2,0,0)
29.37	3.0406	4.2	(2,-1,1)
30.28	2.9514	25.2	(0,0,2)
30.33	2.9465	100.0	(2,0,1)
30.40	2.9400	24.8	(2,-2,0)
33.09	2.7074	3.6	(1,0,2)
33.13	2.7043	1.8	(2,1,0)
33.99	2.6378	3.6	(1,-1,2)
34.07	2.6317	3.6	(2,-2,1)
36.55	2.4585	3.3	(2,1,1)
37.33	2.4087	31.6	(1,1,2)
37.43	2.4025	15.7	(3,-1,0)
37.43	2.4025	15.7	(1,-3,0)
39.73	2.2688	3.1	(2,-1,2)
39.76	2.2670	1.5	(3,0,0)
40.47	2.2289	4.5	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.50105

eV/atom

Energy/atom

-11.56549

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.5655

eV/atom

Volume/atom

10.33

Å³

c/a Ratio

0.8190

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

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

1.5929

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.721%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3501

smaller = more stable mixing

VEC

2.893

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.314

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4030

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjkj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293065

Reference Citation

The crystal structure and related material properties of KAc(NdB12)2 were obtained from the Materials Project database (MP-ID: mp-3293065, 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_KAc(NdB12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.20748991
_cell_length_b   7.20748984
_cell_length_c   5.90277562
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.33819898
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAc(NdB12)2
_chemical_formula_sum   'K1 Ac1 Nd2 B24'
_cell_volume   289.33652600
_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  0.00018718  0.99981282  0.00000000  1.0
  Ac  Ac1  1  0.75224320  0.24775680  0.50000000  1.0
  Nd  Nd2  1  0.49803166  0.50196834  0.00000000  1.0
  Nd  Nd3  1  0.24817196  0.75182804  0.50000000  1.0
  B  B4  1  0.17768752  0.32618369  0.64997847  1.0
  B  B5  1  0.92532653  0.57564778  0.14817435  1.0
  B  B6  1  0.67381631  0.82231248  0.64997847  1.0
  B  B7  1  0.42435222  0.07467347  0.14817435  1.0
  B  B8  1  0.17768752  0.32618369  0.35002153  1.0
  B  B9  1  0.92532653  0.57564778  0.85182565  1.0
  B  B10  1  0.67381631  0.82231248  0.35002153  1.0
  B  B11  1  0.42435222  0.07467347  0.85182565  1.0
  B  B12  1  0.40026289  0.39972902  0.50000000  1.0
  B  B13  1  0.14848272  0.65159078  0.00000000  1.0
  B  B14  1  0.89868245  0.89835844  0.50000000  1.0
  B  B15  1  0.64996551  0.14730933  0.00000000  1.0
  B  B16  1  0.32471630  0.17586445  0.64992293  1.0
  B  B17  1  0.07728560  0.42683954  0.14819074  1.0
  B  B18  1  0.82413555  0.67528370  0.64992293  1.0
  B  B19  1  0.57316046  0.92271440  0.14819074  1.0
  B  B20  1  0.10164156  0.10131755  0.50000000  1.0
  B  B21  1  0.85269067  0.35003449  0.00000000  1.0
  B  B22  1  0.60027098  0.59973711  0.50000000  1.0
  B  B23  1  0.34840922  0.85151728  0.00000000  1.0
  B  B24  1  0.32471630  0.17586445  0.35007707  1.0
  B  B25  1  0.07728560  0.42683954  0.85180926  1.0
  B  B26  1  0.82413555  0.67528370  0.35007707  1.0
  B  B27  1  0.57316046  0.92271440  0.85180926  1.0

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