NaYb(PrB12)2

High-Entropy Materials HEA

MP-ID: mp-3293047 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

NaYb(PrB12)2

MP-ID

mp-3293047

Elements

Sites

Density

4.3330

g/cm³

Volume

282.56

Å³

Cell a

7.1517

Cell b

7.1517

Cell c

5.8584

α Angle

90.00

β Angle

90.00

γ Angle

109.43

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
13.13	6.7442	51.8	(1,0,0)
15.12	5.8584	7.5	(0,0,1)
15.18	5.8380	7.4	(1,-1,0)
20.08	4.4228	42.7	(1,0,1)
21.49	4.1353	100.0	(1,-1,1)
21.51	4.1309	49.9	(1,1,0)
25.30	3.5209	13.2	(2,-1,0)
26.40	3.3760	4.1	(1,1,1)
26.43	3.3721	4.1	(2,0,0)
29.60	3.0178	14.4	(2,-1,1)
30.52	2.9292	45.1	(0,0,2)
30.59	2.9225	89.5	(0,2,1)
30.59	2.9225	89.5	(2,0,1)
30.63	2.9190	44.5	(2,-2,0)
33.35	2.6867	11.4	(1,0,2)
33.43	2.6804	5.6	(2,1,0)
34.25	2.6181	2.1	(1,-1,2)
34.32	2.6126	2.1	(2,-2,1)
36.88	2.4374	9.4	(2,1,1)
37.64	2.3894	57.3	(1,1,2)
37.74	2.3839	28.5	(1,-3,0)
37.74	2.3839	28.5	(3,-1,0)
40.04	2.2518	8.0	(2,-1,2)
40.11	2.2481	4.0	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.44038

eV/atom

Energy/atom

-10.26945

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.2695

eV/atom

Volume/atom

10.09

Å³

c/a Ratio

0.8192

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

3.8547

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.477%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3400

smaller = more stable mixing

VEC

3.321

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)

aaahfjjr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293047

Reference Citation

The crystal structure and related material properties of NaYb(PrB12)2 were obtained from the Materials Project database (MP-ID: mp-3293047, 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_NaYb(PrB12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15165749
_cell_length_b   7.15165841
_cell_length_c   5.85838462
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.43427293
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaYb(PrB12)2
_chemical_formula_sum   'Na1 Yb1 Pr2 B24'
_cell_volume   282.56216090
_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  0.00000000  0.00000000  0.00000000  1.0
  Yb  Yb1  1  0.50000000  0.50000000  0.00000000  1.0
  Pr  Pr2  1  0.75143768  0.24856232  0.50000000  1.0
  Pr  Pr3  1  0.24856232  0.75143768  0.50000000  1.0
  B  B4  1  0.17646427  0.32518204  0.65014973  1.0
  B  B5  1  0.92424325  0.57487259  0.14822343  1.0
  B  B6  1  0.67481796  0.82353573  0.65014973  1.0
  B  B7  1  0.42512741  0.07575675  0.14822343  1.0
  B  B8  1  0.17646427  0.32518204  0.34985027  1.0
  B  B9  1  0.92424325  0.57487259  0.85177657  1.0
  B  B10  1  0.67481796  0.82353573  0.34985027  1.0
  B  B11  1  0.42512741  0.07575675  0.85177657  1.0
  B  B12  1  0.39976389  0.39976389  0.50000000  1.0
  B  B13  1  0.14891394  0.64983460  0.00000000  1.0
  B  B14  1  0.89893877  0.89893877  0.50000000  1.0
  B  B15  1  0.64983460  0.14891394  0.00000000  1.0
  B  B16  1  0.32518204  0.17646427  0.65014973  1.0
  B  B17  1  0.07575675  0.42512741  0.14822343  1.0
  B  B18  1  0.82353573  0.67481796  0.65014973  1.0
  B  B19  1  0.57487259  0.92424325  0.14822343  1.0
  B  B20  1  0.10106123  0.10106123  0.50000000  1.0
  B  B21  1  0.85108606  0.35016540  0.00000000  1.0
  B  B22  1  0.60023611  0.60023611  0.50000000  1.0
  B  B23  1  0.35016540  0.85108606  0.00000000  1.0
  B  B24  1  0.32518204  0.17646427  0.34985027  1.0
  B  B25  1  0.07575675  0.42512741  0.85177657  1.0
  B  B26  1  0.82353573  0.67481796  0.34985027  1.0
  B  B27  1  0.57487259  0.92424325  0.85177657  1.0

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