Nd2PaOs3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3293974 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Nd2PaOs3

MP-ID

mp-3293974

Elements

Sites

Density

14.5030

g/cm³

Volume

249.65

Å³

Cell a

5.8787

Cell b

5.8787

Cell c

8.3413

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
17.42	5.0911	25.9	(1,0,-1,0)
20.44	4.3456	4.7	(1,0,-1,1)
21.30	4.1706	3.3	(0,0,0,2)
30.41	2.9394	8.3	(2,-1,-1,0)
30.41	2.9394	16.7	(1,1,-2,0)
35.26	2.5456	4.1	(2,0,-2,0)
35.26	2.5456	2.1	(0,2,-2,0)
36.83	2.4402	43.7	(1,0,-1,3)
36.92	2.4347	62.8	(2,0,-2,1)
36.92	2.4347	31.4	(0,2,-2,1)
37.43	2.4026	100.0	(2,-1,-1,2)
41.56	2.1728	22.1	(2,0,-2,2)
41.56	2.1728	11.0	(0,2,-2,2)
43.39	2.0853	17.6	(0,0,0,4)
47.09	1.9297	15.1	(1,0,-1,4)
47.24	1.9243	1.4	(3,-1,-2,0)
47.24	1.9243	2.9	(2,1,-3,0)
48.49	1.8775	8.2	(2,0,-2,3)
54.04	1.6971	3.4	(3,0,-3,0)
54.04	1.6971	1.7	(0,3,-3,0)
58.32	1.5823	7.7	(3,-1,-2,3)
58.32	1.5823	15.5	(2,1,-3,3)
58.74	1.5719	18.3	(3,0,-3,2)
58.74	1.5719	9.2	(0,3,-3,2)

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Energy Properties

Formation Energy/atom

-0.33663

eV/atom

Energy/atom

-49.44458

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-49.4446

eV/atom

Volume/atom

20.80

Å³

c/a Ratio

1.4189

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0102

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.1752

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.219%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4851

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.116

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.491

Family

Os-rich Multi-Component

Matrix Element

Os · 0.500

Related Tasks

Related computation task IDs (1)

aaahfkti

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293974

Reference Citation

The crystal structure and related material properties of Nd2PaOs3 were obtained from the Materials Project database (MP-ID: mp-3293974, 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…

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Raw CIF Data

# generated using pymatgen
data_Nd2PaOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87874487
_cell_length_b   5.87874386
_cell_length_c   8.34126051
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000571
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2PaOs3
_chemical_formula_sum   'Nd4 Pa2 Os6'
_cell_volume   249.64992650
_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
  Nd  Nd0  1  0.33333300  0.66666700  0.43560901  1.0
  Nd  Nd1  1  0.66666700  0.33333300  0.56439099  1.0
  Nd  Nd2  1  0.66666700  0.33333300  0.93560901  1.0
  Nd  Nd3  1  0.33333300  0.66666700  0.06439099  1.0
  Pa  Pa4  1  0.00000000  0.00000000  0.00000000  1.0
  Pa  Pa5  1  0.00000000  0.00000000  0.50000000  1.0
  Os  Os6  1  0.16663635  0.33327069  0.75000000  1.0
  Os  Os7  1  0.16663635  0.83336365  0.75000000  1.0
  Os  Os8  1  0.33327069  0.16663635  0.25000000  1.0
  Os  Os9  1  0.83336365  0.66672931  0.25000000  1.0
  Os  Os10  1  0.66672931  0.83336365  0.75000000  1.0
  Os  Os11  1  0.83336365  0.16663635  0.25000000  1.0

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