Ce2Pr(BN2)2

High-Entropy Materials HEA

MP-ID: mp-3252445 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ce2Pr(BN2)2

MP-ID

mp-3252445

Elements

Sites

Density

7.0266

g/cm³

Volume

117.88

Å³

Cell a

6.3848

Cell b

6.3848

Cell c

6.3848

α Angle

147.54

β Angle

121.21

γ Angle

68.79

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
16.46	5.3869	4.7	(0,1,-1)
16.83	5.2686	4.4	(1,1,-1)
26.36	3.3808	12.7	(0,1,0)
26.36	3.3808	12.7	(1,0,-1)
28.48	3.1339	46.9	(1,-1,1)
28.78	3.1018	11.5	(1,-1,0)
29.14	3.0641	88.3	(1,2,-2)
33.26	2.6935	3.5	(0,2,-2)
33.53	2.6729	100.0	(2,0,-1)
33.53	2.6729	33.3	(1,1,-2)
34.03	2.6343	7.4	(2,2,-2)
35.87	2.5036	1.7	(1,2,-1)
39.20	2.2983	45.1	(1,-2,1)
44.95	2.0165	14.7	(1,3,-3)
45.16	2.0079	2.3	(3,1,-2)
45.40	1.9976	4.4	(2,3,-3)
46.42	1.9561	5.2	(0,3,-2)
50.28	1.8148	29.3	(2,3,-2)
50.62	1.8031	3.1	(2,-2,1)
50.85	1.7956	21.7	(0,3,-3)
51.18	1.7847	16.4	(1,-1,-1)
52.08	1.7562	4.3	(3,3,-3)
53.73	1.7060	7.7	(1,-3,2)
53.73	1.7060	23.1	(3,-1,0)

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Energy Properties

Formation Energy/atom

-1.56637

eV/atom

Energy/atom

-17.37670

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.3767

eV/atom

Volume/atom

13.10

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7409

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006290

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

0.1531

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.333%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8398

smaller = more stable mixing

VEC

3.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-63.726

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbib

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252445

Reference Citation

The crystal structure and related material properties of Ce2Pr(BN2)2 were obtained from the Materials Project database (MP-ID: mp-3252445, 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_Ce2Pr(BN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38478005
_cell_length_b   6.38478082
_cell_length_c   6.38478036
_cell_angle_alpha   147.53581166
_cell_angle_beta   121.20759617
_cell_angle_gamma   68.78507006
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2Pr(BN2)2
_chemical_formula_sum   'Ce2 Pr1 B2 N4'
_cell_volume   117.87518779
_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
  Ce  Ce0  1  0.69871556  0.19871556  0.50000000  1.0
  Ce  Ce1  1  0.30128444  0.80128444  0.50000000  1.0
  Pr  Pr2  1  0.00000000  0.00000000  0.00000000  1.0
  B  B3  1  0.35960456  0.50000000  0.85960456  1.0
  B  B4  1  0.64039544  0.50000000  0.14039544  1.0
  N  N5  1  0.36862183  0.62332273  0.74529809  1.0
  N  N6  1  0.87802364  0.62332273  0.25470191  1.0
  N  N7  1  0.12197636  0.37667727  0.74529809  1.0
  N  N8  1  0.63137817  0.37667727  0.25470191  1.0

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