Li6Yb(PaN3)2

High-Entropy Materials HEA

MP-ID: mp-3292053 · Space group: P-3 (#147)

Materials Project API

Basic Information

Formula

Li6Yb(PaN3)2

MP-ID

mp-3292053

Elements

Sites

Density

7.2484

g/cm³

Volume

174.29

Å³

Cell a

6.0890

Cell b

6.0890

Cell c

5.4281

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3

Point Group

-3

Crystal System

Trigonal

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
16.33	5.4281	100.0	(0,0,0,1)
16.81	5.2732	2.7	(1,0,-1,0)
23.52	3.7823	2.2	(1,0,-1,1)
29.34	3.0445	21.4	(1,-2,1,0)
29.34	3.0445	42.9	(2,-1,-1,0)
33.00	2.7141	15.0	(0,0,0,2)
33.76	2.6554	37.3	(1,-2,1,1)
33.76	2.6554	74.6	(2,-1,-1,1)
44.73	2.0259	55.8	(2,-1,-1,2)
50.44	1.8094	5.6	(0,0,0,3)
52.03	1.7578	7.2	(0,3,-3,0)
52.03	1.7577	14.5	(3,0,-3,0)
54.90	1.6723	8.9	(0,3,-3,1)
54.90	1.6723	17.8	(3,0,-3,1)
59.42	1.5554	22.8	(2,-1,-1,3)
60.85	1.5223	3.0	(2,-4,2,0)
60.85	1.5223	6.0	(4,-2,-2,0)
63.00	1.4754	10.6	(3,-3,0,2)
63.00	1.4754	5.3	(3,0,-3,2)
63.47	1.4657	6.2	(2,-4,2,1)
63.47	1.4657	6.2	(2,2,-4,1)
63.47	1.4657	6.2	(4,-2,-2,1)
69.23	1.3570	2.5	(0,0,0,4)
70.99	1.3277	4.7	(2,-4,2,2)

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Energy Properties

Formation Energy/atom

-1.30867

eV/atom

Energy/atom

-18.59761

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.5976

eV/atom

Volume/atom

11.62

Å³

c/a Ratio

0.8915

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0093

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8290

J/mol·K

Ω Parameter

0.0564

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.097%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9602

smaller = more stable mixing

VEC

3.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-91.537

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfhxl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292053

Reference Citation

The crystal structure and related material properties of Li6Yb(PaN3)2 were obtained from the Materials Project database (MP-ID: mp-3292053, 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_Li6Yb(PaN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08900644
_cell_length_b   6.08900762
_cell_length_c   5.42813454
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999897
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Yb(PaN3)2
_chemical_formula_sum   'Li6 Yb1 Pa2 N6'
_cell_volume   174.29069038
_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
  Li  Li0  1  0.98579701  0.66025616  0.60464702  1.0
  Li  Li1  1  0.33974384  0.32554085  0.60464702  1.0
  Li  Li2  1  0.67445915  0.01420299  0.60464702  1.0
  Li  Li3  1  0.01420299  0.33974384  0.39535298  1.0
  Li  Li4  1  0.66025616  0.67445915  0.39535298  1.0
  Li  Li5  1  0.32554085  0.98579701  0.39535298  1.0
  Yb  Yb6  1  0.00000000  0.00000000  0.00000000  1.0
  Pa  Pa7  1  0.33333300  0.66666700  0.99351428  1.0
  Pa  Pa8  1  0.66666700  0.33333300  0.00648572  1.0
  N  N9  1  0.00242899  0.64698389  0.22616686  1.0
  N  N10  1  0.35301611  0.35544510  0.22616686  1.0
  N  N11  1  0.64455490  0.99757101  0.22616686  1.0
  N  N12  1  0.99757101  0.35301611  0.77383314  1.0
  N  N13  1  0.64698389  0.64455490  0.77383314  1.0
  N  N14  1  0.35544510  0.00242899  0.77383314  1.0

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