Pr4Pa(BN3)2

高熵材料 HEA

MP-ID: mp-3296016 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Pr4Pa(BN3)2

MP-ID

mp-3296016

Elements

Sites

Density

7.9639

g/cm³

Volume

187.73

Å³

Cell a

6.4272

Cell b

6.4272

Cell c

8.7926

α Angle

74.38

β Angle

74.38

γ Angle

32.58

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
10.48	8.4397	19.6	(0,0,1)
14.96	5.9216	1.5	(1,1,0)
15.69	5.6493	11.6	(1,1,1)
20.60	4.3121	5.8	(1,1,-1)
27.12	3.2883	44.3	(1,0,1)
28.75	3.1053	13.8	(1,0,-1)
29.03	3.0763	66.1	(2,2,1)
29.23	3.0553	72.2	(1,1,-2)
31.14	2.8724	60.1	(1,1,3)
31.68	2.8246	13.7	(2,2,2)
31.81	2.8132	3.2	(0,0,3)
32.15	2.7844	100.0	(1,0,2)
33.66	2.6623	97.8	(2,1,0)
34.81	2.5772	2.3	(2,2,-1)
34.92	2.5697	3.4	(1,0,-2)
36.33	2.4725	3.8	(2,1,2)
37.29	2.4115	19.5	(2,1,-1)
37.29	2.4115	19.5	(1,2,-1)
39.11	2.3030	1.5	(1,1,-3)
41.20	2.1913	13.5	(1,1,4)
43.12	2.0978	21.4	(1,0,-3)
44.91	2.0183	2.2	(3,3,2)
45.24	2.0044	2.6	(2,2,4)
45.84	1.9797	1.9	(3,2,0)

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Energy Properties

Formation Energy/atom

-1.60127

eV/atom

Energy/atom

-21.90412

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.9041

eV/atom

Volume/atom

14.44

Å³

c/a Ratio

1.3680

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.8352

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.170%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8480

smaller = more stable mixing

VEC

4.000

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)

aaahfntw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296016

Reference Citation

The crystal structure and related material properties of Pr4Pa(BN3)2 were obtained from the Materials Project database (MP-ID: mp-3296016, 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_Pr4Pa(BN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42716831
_cell_length_b   6.42716768
_cell_length_c   8.79258516
_cell_angle_alpha   74.38341361
_cell_angle_beta   74.38341697
_cell_angle_gamma   32.57928479
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr4Pa(BN3)2
_chemical_formula_sum   'Pr4 Pa1 B2 N6'
_cell_volume   187.72630968
_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  0.62285247  0.62285247  0.62327284  1.0
  Pr  Pr1  1  0.30953996  0.30953996  0.81511061  1.0
  Pr  Pr2  1  0.69046004  0.69046004  0.18488939  1.0
  Pr  Pr3  1  0.37714753  0.37714753  0.37672716  1.0
  Pa  Pa4  1  0.00000000  0.00000000  0.00000000  1.0
  B  B5  1  0.05445356  0.05445356  0.40870553  1.0
  B  B6  1  0.94554644  0.94554644  0.59129447  1.0
  N  N7  1  0.02679516  0.02679516  0.25125557  1.0
  N  N8  1  0.36833604  0.36833604  0.07333358  1.0
  N  N9  1  0.82532111  0.82532111  0.59453634  1.0
  N  N10  1  0.97320484  0.97320484  0.74874443  1.0
  N  N11  1  0.63166396  0.63166396  0.92666642  1.0
  N  N12  1  0.17467889  0.17467889  0.40546366  1.0

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