AcPr2(BN2)2

High-Entropy Materials HEA

MP-ID: mp-3249885 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

AcPr2(BN2)2

MP-ID

mp-3249885

Elements

Sites

Density

7.5245

g/cm³

Volume

129.42

Å³

Cell a

6.5940

Cell b

6.5940

Cell c

6.5940

α Angle

147.56

β Angle

121.48

γ Angle

68.53

Space Group

Immm

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
15.97	5.5485	13.6	(0,1,-1)
15.97	5.5485	13.6	(1,0,0)
25.52	3.4901	39.9	(1,0,-1)
27.68	3.2232	53.6	(1,-1,1)
28.19	3.1651	100.0	(1,2,-2)
32.46	2.7585	77.6	(2,0,-1)
32.46	2.7585	77.6	(1,1,-2)
32.87	2.7249	13.1	(2,2,-2)
38.00	2.3679	29.0	(1,-2,1)
38.00	2.3679	29.0	(0,1,-2)
42.90	2.1082	3.7	(1,-2,2)
43.49	2.0809	21.0	(1,3,-3)
43.64	2.0742	6.4	(3,1,-2)
48.53	1.8761	33.4	(3,2,-3)
49.27	1.8495	12.1	(0,3,-3)
49.27	1.8495	12.1	(3,0,0)
49.48	1.8420	18.0	(1,-1,-1)
50.22	1.8166	5.2	(3,3,-3)
52.05	1.7570	18.8	(1,-3,2)
52.05	1.7570	18.8	(0,2,-3)
52.33	1.7482	1.6	(2,-1,-1)
52.33	1.7482	1.6	(1,0,-2)
56.78	1.6214	25.1	(1,4,-3)
56.78	1.6214	8.4	(3,2,-1)

Get direct link

Energy Properties

Formation Energy/atom

-1.46961

eV/atom

Energy/atom

-21.31996

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.3200

eV/atom

Volume/atom

14.38

Å³

c/a Ratio

1.0000

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

N · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

0.6778

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.325%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8412

smaller = more stable mixing

VEC

3.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.077

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxnp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249885

Reference Citation

The crystal structure and related material properties of AcPr2(BN2)2 were obtained from the Materials Project database (MP-ID: mp-3249885, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_AcPr2(BN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59401833
_cell_length_b   6.59401870
_cell_length_c   6.59401843
_cell_angle_alpha   147.55731975
_cell_angle_beta   121.47635441
_cell_angle_gamma   68.52623869
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcPr2(BN2)2
_chemical_formula_sum   'Ac1 Pr2 B2 N4'
_cell_volume   129.42310755
_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
  Ac  Ac0  1  0.00000000  0.00000000  0.00000000  1.0
  Pr  Pr1  1  0.70046896  0.20046896  0.50000000  1.0
  Pr  Pr2  1  0.29953104  0.79953104  0.50000000  1.0
  B  B3  1  0.36088001  0.50000000  0.86088001  1.0
  B  B4  1  0.63911999  0.50000000  0.13911999  1.0
  N  N5  1  0.37031685  0.61948209  0.75083575  1.0
  N  N6  1  0.86864734  0.61948209  0.24916425  1.0
  N  N7  1  0.13135266  0.38051791  0.75083575  1.0
  N  N8  1  0.62968315  0.38051791  0.24916425  1.0

Get direct link