YPa(ReN3)2

High-Entropy Materials HEA

MP-ID: mp-3296372 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

YPa(ReN3)2

MP-ID

mp-3296372

Elements

Sites

Density

10.9212

g/cm³

Volume

236.10

Å³

Cell a

5.3265

Cell b

5.7267

Cell c

7.7400

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

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
11.43	7.7400	8.7	(0,0,1)
22.80	3.9002	4.7	(1,1,0)
25.58	3.4830	18.3	(1,1,1)
31.24	2.8634	21.8	(0,2,0)
32.60	2.7471	100.0	(1,1,2)
33.37	2.6855	6.7	(0,2,1)
33.65	2.6633	24.0	(2,0,0)
34.77	2.5800	2.2	(0,0,3)
39.07	2.3053	1.6	(2,1,1)
39.14	2.3018	2.1	(0,2,2)
41.99	2.1518	3.5	(1,1,3)
46.57	1.9501	17.3	(2,2,0)
46.96	1.9350	11.7	(0,0,4)
47.43	1.9167	4.1	(0,2,3)
48.12	1.8910	5.5	(2,2,1)
49.17	1.8531	1.6	(2,0,3)
50.81	1.7970	5.0	(1,3,0)
52.26	1.7504	7.1	(1,3,1)
52.55	1.7415	3.4	(2,2,2)
55.47	1.6566	2.2	(3,1,1)
56.46	1.6299	10.8	(1,3,2)
57.48	1.6033	8.6	(0,2,4)
59.00	1.5654	10.4	(2,0,4)
59.41	1.5557	3.3	(2,2,3)

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Energy Properties

Formation Energy/atom

-0.99267

eV/atom

Energy/atom

-26.66900

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.6690

eV/atom

Volume/atom

11.80

Å³

c/a Ratio

1.4531

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

0.2570

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.767%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7143

smaller = more stable mixing

VEC

5.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.522

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoho

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296372

Reference Citation

The crystal structure and related material properties of YPa(ReN3)2 were obtained from the Materials Project database (MP-ID: mp-3296372, 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_YPa(ReN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32652453
_cell_length_b   5.72673200
_cell_length_c   7.74002554
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YPa(ReN3)2
_chemical_formula_sum   'Y2 Pa2 Re4 N12'
_cell_volume   236.09847635
_cell_formula_units_Z   2
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
  Y  Y0  1  0.51674682  0.56686872  0.75000000  1.0
  Y  Y1  1  0.98325318  0.06686872  0.75000000  1.0
  Pa  Pa2  1  0.47715568  0.42512200  0.25000000  1.0
  Pa  Pa3  1  0.02284432  0.92512200  0.25000000  1.0
  Re  Re4  1  0.50994625  0.00118483  0.51020276  1.0
  Re  Re5  1  0.99005375  0.50118483  0.98979724  1.0
  Re  Re6  1  0.99005375  0.50118483  0.51020276  1.0
  Re  Re7  1  0.50994625  0.00118483  0.98979724  1.0
  N  N8  1  0.69956767  0.29205060  0.54792129  1.0
  N  N9  1  0.31050035  0.69596486  0.06227977  1.0
  N  N10  1  0.18949965  0.19596486  0.06227977  1.0
  N  N11  1  0.41512303  0.98575737  0.75000000  1.0
  N  N12  1  0.88202269  0.54385132  0.25000000  1.0
  N  N13  1  0.31050035  0.69596486  0.43772023  1.0
  N  N14  1  0.80043233  0.79205060  0.95207871  1.0
  N  N15  1  0.69956767  0.29205060  0.95207871  1.0
  N  N16  1  0.80043233  0.79205060  0.54792129  1.0
  N  N17  1  0.08487697  0.48575737  0.75000000  1.0
  N  N18  1  0.18949965  0.19596486  0.43772023  1.0
  N  N19  1  0.61797731  0.04385132  0.25000000  1.0

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