Pr2Th(BN2)2

High-Entropy Materials HEA

MP-ID: mp-3248840 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Pr2Th(BN2)2

MP-ID

mp-3248840

Elements

Sites

Density

7.9857

g/cm³

Volume

123.00

Å³

Cell a

6.4956

Cell b

6.4956

Cell c

6.4956

α Angle

147.77

β Angle

121.50

γ Angle

68.39

Space Group

Imm2

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
16.22	5.4657	13.3	(1,0,0)
16.50	5.3728	18.9	(1,1,-1)
26.06	3.4187	14.9	(0,1,0)
26.06	3.4187	14.9	(1,0,-1)
28.11	3.1741	57.7	(1,-1,1)
28.47	3.1355	25.5	(0,0,1)
28.61	3.1196	100.0	(2,1,-1)
32.77	2.7328	11.1	(2,0,0)
33.08	2.7081	78.3	(1,1,0)
33.08	2.7081	78.3	(2,0,-1)
33.35	2.6864	10.5	(2,2,-2)
35.32	2.5413	3.2	(1,2,-1)
35.32	2.5413	3.2	(2,1,-2)
38.71	2.3261	23.0	(1,0,1)
38.71	2.3261	23.0	(2,-1,0)
43.59	2.0762	1.3	(2,-1,1)
44.17	2.0506	17.6	(3,1,-1)
44.41	2.0401	1.1	(2,2,-1)
44.41	2.0401	1.1	(3,1,-2)
44.51	2.0356	9.3	(3,2,-2)
45.74	1.9838	5.4	(2,1,0)
45.74	1.9838	5.4	(3,0,-1)
49.36	1.8461	17.6	(2,3,-2)
49.36	1.8461	17.6	(3,2,-3)

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Energy Properties

Formation Energy/atom

-1.55886

eV/atom

Energy/atom

-21.94674

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.9467

eV/atom

Volume/atom

13.67

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.7395

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.878%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8147

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)

aaahcvzk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248840

Reference Citation

The crystal structure and related material properties of Pr2Th(BN2)2 were obtained from the Materials Project database (MP-ID: mp-3248840, 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_Pr2Th(BN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49562054
_cell_length_b   6.49562174
_cell_length_c   6.49561980
_cell_angle_alpha   147.76830672
_cell_angle_beta   121.49611456
_cell_angle_gamma   68.38677207
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Th(BN2)2
_chemical_formula_sum   'Pr2 Th1 B2 N4'
_cell_volume   122.99607051
_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  0.69873194  0.19873194  0.50000000  1.0
  Pr  Pr1  1  0.99864803  0.99864803  0.00000000  1.0
  Th  Th2  1  0.29697968  0.79697968  0.50000000  1.0
  B  B3  1  0.36238061  0.50295542  0.85942519  1.0
  B  B4  1  0.64353123  0.50295542  0.14057481  1.0
  N  N5  1  0.35880684  0.62061585  0.73818999  1.0
  N  N6  1  0.88242385  0.62061585  0.26181001  1.0
  N  N7  1  0.13217975  0.37924841  0.75292934  1.0
  N  N8  1  0.62631807  0.37924841  0.24707066  1.0

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