Pr4Pu(BN3)2

高熵材料 HEA

MP-ID: mp-3293818 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Pr4Pu(BN3)2

MP-ID

mp-3293818

Elements

Sites

Density

8.0414

g/cm³

Volume

188.59

Å³

Cell a

6.4419

Cell b

6.4419

Cell c

8.8129

α Angle

74.77

β Angle

74.77

γ Angle

32.42

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
10.44	8.4765	24.1	(0,0,1)
14.89	5.9496	1.3	(1,1,0)
15.68	5.6509	12.5	(1,1,1)
20.45	4.3429	4.7	(1,1,-1)
27.17	3.2818	40.0	(1,0,1)
28.75	3.1053	13.9	(1,0,-1)
28.96	3.0829	61.3	(2,2,1)
29.02	3.0769	69.0	(1,1,-2)
31.10	2.8754	53.8	(1,1,3)
31.67	2.8255	3.7	(0,0,3)
31.67	2.8255	15.2	(2,2,2)
32.17	2.7823	100.0	(1,0,2)
33.64	2.6645	47.6	(1,2,0)
33.64	2.6645	47.6	(2,1,0)
34.58	2.5939	2.8	(2,2,-1)
34.85	2.5744	2.7	(1,0,-2)
36.38	2.4695	3.6	(2,1,2)
37.19	2.4179	39.0	(2,1,-1)
38.85	2.3183	2.4	(1,1,-3)
41.12	2.1952	15.8	(1,1,4)
42.99	2.1040	18.2	(1,0,-3)
44.85	2.0211	2.5	(3,3,2)
45.24	2.0046	2.5	(2,2,4)
45.71	1.9847	3.3	(3,2,0)

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Energy Properties

Formation Energy/atom

-1.54116

eV/atom

Energy/atom

-22.57480

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.5748

eV/atom

Volume/atom

14.51

Å³

c/a Ratio

1.3681

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.4745

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.615

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

0.7692

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.941%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8635

smaller = more stable mixing

VEC

4.154

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.840

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkni

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293818

Reference Citation

The crystal structure and related material properties of Pr4Pu(BN3)2 were obtained from the Materials Project database (MP-ID: mp-3293818, 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_Pr4Pu(BN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44184857
_cell_length_b   6.44184895
_cell_length_c   8.81288581
_cell_angle_alpha   74.76536923
_cell_angle_beta   74.76536827
_cell_angle_gamma   32.42243922
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr4Pu(BN3)2
_chemical_formula_sum   'Pr4 Pu1 B2 N6'
_cell_volume   188.59454858
_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
  Pr  Pr0  1  0.62390085  0.62390085  0.62764685  1.0
  Pr  Pr1  1  0.30893385  0.30893385  0.81821013  1.0
  Pr  Pr2  1  0.69106615  0.69106615  0.18178987  1.0
  Pr  Pr3  1  0.37609915  0.37609915  0.37235315  1.0
  Pu  Pu4  1  0.00000000  0.00000000  0.00000000  1.0
  B  B5  1  0.05445093  0.05445093  0.40919900  1.0
  B  B6  1  0.94554907  0.94554907  0.59080100  1.0
  N  N7  1  0.02554125  0.02554125  0.25590696  1.0
  N  N8  1  0.35484797  0.35484797  0.07672093  1.0
  N  N9  1  0.82723313  0.82723313  0.58863413  1.0
  N  N10  1  0.97445875  0.97445875  0.74409304  1.0
  N  N11  1  0.64515203  0.64515203  0.92327907  1.0
  N  N12  1  0.17276687  0.17276687  0.41136587  1.0

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