Navigation

HEAS Data Platform · Materials Science Database

Y2PaNiOs

High-Entropy Materials HEA

MP-ID: mp-3247342 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
Y2PaNiOs
MP-ID
mp-3247342
Elements
4
Sites
5
Density
9.7274
g/cm³
Volume
112.29
ų
Cell a
5.9893
Å
Cell b
5.9893
Å
Cell c
5.9893
Å
α Angle
142.94
°
β Angle
117.67
°
γ Angle
74.78
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.07 5.1940 35.1 (0,1,-1)
18.65 4.7585 64.6 (1,1,-1)
27.50 3.2439 5.9 (0,0,1)
27.50 3.2439 5.9 (1,-1,0)
28.81 3.0993 6.8 (1,-1,1)
31.68 2.8240 39.1 (1,2,-2)
33.43 2.6804 80.6 (0,2,-1)
33.43 2.6803 26.9 (2,0,-1)
34.54 2.5970 2.8 (0,2,-2)
34.54 2.5970 2.8 (2,0,0)
36.88 2.4371 6.9 (1,2,-1)
37.81 2.3793 26.8 (2,2,-2)
38.64 2.3303 100.0 (1,0,1)
44.89 2.0192 7.4 (1,-2,2)
44.89 2.0192 7.4 (2,-1,1)
47.38 1.9185 8.0 (1,3,-2)
47.38 1.9185 8.0 (2,2,-3)
47.46 1.9157 14.5 (0,3,-2)
47.46 1.9157 4.8 (3,0,-1)
47.78 1.9034 22.4 (1,-1,-1)
51.11 1.7872 4.7 (0,1,1)
51.73 1.7673 4.8 (0,2,0)
51.73 1.7673 4.8 (2,0,-2)
52.88 1.7314 22.5 (0,3,-3)
Get direct link

Energy Properties

Formation Energy/atom
-0.38547
eV/atom
Energy/atom
-36.87550
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.8755
eV/atom
Volume/atom
22.46
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0017
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.400
Element Family
4d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3322
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0757
J/mol·K
Ω Parameter
0.9358
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.634%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3884
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-24.791
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)
aaahcttu

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3247342
Reference Citation

The crystal structure and related material properties of Y2PaNiOs were obtained from the Materials Project database (MP-ID: mp-3247342, 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
Raw CIF Data 
# generated using pymatgen
data_Y2PaNiOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98933456
_cell_length_b   5.98933609
_cell_length_c   5.98933562
_cell_angle_alpha   142.94017162
_cell_angle_beta   117.67491020
_cell_angle_gamma   74.78385904
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2PaNiOs
_chemical_formula_sum   'Y2 Pa1 Ni1 Os1'
_cell_volume   112.28628025
_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
  Y  Y0  1  0.70326030  0.19595348  0.50730682  1.0
  Y  Y1  1  0.31135334  0.80404652  0.50730682  1.0
  Pa  Pa2  1  0.00062626  1.00000000  0.00062626  1.0
  Ni  Ni3  1  0.70282090  0.50000000  0.20282090  1.0
  Os  Os4  1  0.28193719  0.50000000  0.78193719  1.0
Get direct link