NaPr2PuB24

高熵材料 HEA

MP-ID: mp-3295083 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

NaPr2PuB24

MP-ID

mp-3295083

Elements

Sites

Density

4.7505

g/cm³

Volume

282.53

Å³

Cell a

7.1523

Cell b

7.1523

Cell c

5.8528

α Angle

90.00

β Angle

90.00

γ Angle

109.32

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
13.12	6.7494	37.3	(0,1,0)
13.12	6.7494	37.3	(1,0,0)
20.08	4.4218	61.8	(1,0,1)
21.48	4.1369	50.1	(1,1,0)
21.51	4.1321	100.0	(1,-1,1)
25.30	3.5201	19.2	(2,-1,0)
29.61	3.0165	21.6	(2,-1,1)
30.55	2.9264	40.9	(0,0,2)
30.58	2.9235	81.6	(0,2,1)
30.58	2.9235	81.6	(2,0,1)
30.65	2.9172	40.5	(2,-2,0)
33.37	2.6849	16.9	(1,0,2)
33.38	2.6840	8.4	(2,1,0)
36.84	2.4397	13.9	(2,1,1)
37.65	2.3891	52.1	(1,1,2)
37.73	2.3841	51.7	(3,-1,0)
40.07	2.2503	5.9	(1,-2,2)
40.07	2.2503	5.9	(2,-1,2)
40.08	2.2498	5.9	(3,0,0)
40.15	2.2461	2.3	(2,-3,0)
40.15	2.2461	2.3	(3,-2,0)
43.07	2.1000	4.0	(0,3,1)
43.07	2.1000	4.0	(3,0,1)
43.14	2.0970	5.1	(2,-3,1)

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Energy Properties

Formation Energy/atom

-0.46736

eV/atom

Energy/atom

-12.07596

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.0760

eV/atom

Volume/atom

10.09

Å³

c/a Ratio

0.8183

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.5701

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019710

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

3.8429

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.477%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3262

smaller = more stable mixing

VEC

3.036

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)

aaahfmjz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295083

Reference Citation

The crystal structure and related material properties of NaPr2PuB24 were obtained from the Materials Project database (MP-ID: mp-3295083, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_NaPr2PuB24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15225916
_cell_length_b   7.15226038
_cell_length_c   5.85281492
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.32301899
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaPr2PuB24
_chemical_formula_sum   'Na1 Pr2 Pu1 B24'
_cell_volume   282.53393603
_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
  Pr  Pr1  1  0.75180885  0.24819115  0.50000000  1.0
  Pr  Pr2  1  0.24819115  0.75180885  0.50000000  1.0
  Pu  Pu3  1  0.50000000  0.50000000  0.00000000  1.0
  B  B4  1  0.17606263  0.32487978  0.65068123  1.0
  B  B5  1  0.92434896  0.57506912  0.14875571  1.0
  B  B6  1  0.67512022  0.82393737  0.65068123  1.0
  B  B7  1  0.42493088  0.07565104  0.14875571  1.0
  B  B8  1  0.17606263  0.32487978  0.34931877  1.0
  B  B9  1  0.92434896  0.57506912  0.85124429  1.0
  B  B10  1  0.67512022  0.82393737  0.34931877  1.0
  B  B11  1  0.42493088  0.07565104  0.85124429  1.0
  B  B12  1  0.40005879  0.40005879  0.50000000  1.0
  B  B13  1  0.14866689  0.65070419  0.00000000  1.0
  B  B14  1  0.89933389  0.89933389  0.50000000  1.0
  B  B15  1  0.65070419  0.14866689  0.00000000  1.0
  B  B16  1  0.32487978  0.17606263  0.65068123  1.0
  B  B17  1  0.07565104  0.42493088  0.14875571  1.0
  B  B18  1  0.82393737  0.67512022  0.65068123  1.0
  B  B19  1  0.57506912  0.92434896  0.14875571  1.0
  B  B20  1  0.10066611  0.10066611  0.50000000  1.0
  B  B21  1  0.85133311  0.34929581  0.00000000  1.0
  B  B22  1  0.59994121  0.59994121  0.50000000  1.0
  B  B23  1  0.34929581  0.85133311  0.00000000  1.0
  B  B24  1  0.32487978  0.17606263  0.34931877  1.0
  B  B25  1  0.07565104  0.42493088  0.85124429  1.0
  B  B26  1  0.82393737  0.67512022  0.34931877  1.0
  B  B27  1  0.57506912  0.92434896  0.85124429  1.0

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