NaAc(PrB12)2

High-Entropy Materials HEA

MP-ID: mp-3293008 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

NaAc(PrB12)2

MP-ID

mp-3293008

Elements

Sites

Density

4.5644

g/cm³

Volume

287.87

Å³

Cell a

7.1933

Cell b

7.1933

Cell c

5.8947

α Angle

90.00

β Angle

90.00

γ Angle

109.30

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
13.04	6.7890	10.6	(0,1,0)
13.04	6.7890	10.6	(1,0,0)
15.03	5.8947	15.8	(0,0,1)
15.10	5.8671	15.6	(1,-1,0)
19.95	4.4510	18.9	(1,0,1)
21.35	4.1618	30.0	(1,1,0)
21.37	4.1584	59.9	(1,-1,1)
25.16	3.5400	6.2	(2,-1,0)
26.21	3.3998	8.9	(1,1,1)
26.25	3.3945	8.9	(2,0,0)
29.43	3.0348	5.7	(2,-1,1)
30.33	2.9473	25.2	(0,0,2)
30.39	2.9416	100.0	(2,0,1)
30.47	2.9335	24.7	(2,-2,0)
33.14	2.7036	4.8	(1,0,2)
33.18	2.7001	2.4	(2,1,0)
34.04	2.6337	4.6	(1,-1,2)
34.14	2.6263	4.6	(2,-2,1)
36.61	2.4548	2.1	(1,2,1)
36.61	2.4548	2.1	(2,1,1)
37.39	2.4053	31.9	(1,1,2)
37.51	2.3978	31.6	(3,-1,0)
39.80	2.2651	3.8	(2,-1,2)
39.91	2.2588	1.1	(3,-2,0)

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Energy Properties

Formation Energy/atom

-0.49713

eV/atom

Energy/atom

-11.47292

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.4729

eV/atom

Volume/atom

10.28

Å³

c/a Ratio

0.8195

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

3.8692

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.937%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3400

smaller = more stable mixing

VEC

2.893

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.593

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4030

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjie

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293008

Reference Citation

The crystal structure and related material properties of NaAc(PrB12)2 were obtained from the Materials Project database (MP-ID: mp-3293008, 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_NaAc(PrB12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19327296
_cell_length_b   7.19327440
_cell_length_c   5.89466462
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.29989030
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAc(PrB12)2
_chemical_formula_sum   'Na1 Ac1 Pr2 B24'
_cell_volume   287.86772178
_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
  Na  Na0  1  0.00048036  0.99951964  0.00000000  1.0
  Ac  Ac1  1  0.75213698  0.24786302  0.50000000  1.0
  Pr  Pr2  1  0.49823478  0.50176522  0.00000000  1.0
  Pr  Pr3  1  0.24845810  0.75154190  0.50000000  1.0
  B  B4  1  0.17648753  0.32506405  0.65013834  1.0
  B  B5  1  0.92566212  0.57629903  0.14812190  1.0
  B  B6  1  0.67493595  0.82351247  0.65013834  1.0
  B  B7  1  0.42370097  0.07433788  0.14812190  1.0
  B  B8  1  0.17648753  0.32506405  0.34986166  1.0
  B  B9  1  0.92566212  0.57629903  0.85187810  1.0
  B  B10  1  0.67493595  0.82351247  0.34986166  1.0
  B  B11  1  0.42370097  0.07433788  0.85187810  1.0
  B  B12  1  0.39970696  0.39935997  0.50000000  1.0
  B  B13  1  0.14848891  0.65150423  0.00000000  1.0
  B  B14  1  0.89934765  0.89900945  0.50000000  1.0
  B  B15  1  0.65003929  0.14755179  0.00000000  1.0
  B  B16  1  0.32373679  0.17495638  0.65010518  1.0
  B  B17  1  0.07662877  0.42593006  0.14810460  1.0
  B  B18  1  0.82504362  0.67626321  0.65010518  1.0
  B  B19  1  0.57406994  0.92337123  0.14810460  1.0
  B  B20  1  0.10099055  0.10065235  0.50000000  1.0
  B  B21  1  0.85244821  0.34996071  0.00000000  1.0
  B  B22  1  0.60064003  0.60029304  0.50000000  1.0
  B  B23  1  0.34849577  0.85151109  0.00000000  1.0
  B  B24  1  0.32373679  0.17495638  0.34989482  1.0
  B  B25  1  0.07662877  0.42593006  0.85189540  1.0
  B  B26  1  0.82504362  0.67626321  0.34989482  1.0
  B  B27  1  0.57406994  0.92337123  0.85189540  1.0

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