Pa5GeSb3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294107 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Pa5GeSb3

MP-ID

mp-3294107

Elements

Sites

Density

11.7289

g/cm³

Volume

451.09

Å³

Cell a

9.1737

Cell b

9.1737

Cell c

6.1893

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

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
11.14	7.9447	1.2	(0,1,-1,0)
11.14	7.9447	1.2	(1,0,-1,0)
11.14	7.9446	1.2	(1,-1,0,0)
19.35	4.5869	1.5	(1,1,-2,0)
19.35	4.5869	1.5	(1,-2,1,0)
19.35	4.5869	1.5	(2,-1,-1,0)
22.38	3.9724	7.4	(0,2,-2,0)
22.38	3.9724	7.4	(2,0,-2,0)
22.38	3.9723	7.4	(2,-2,0,0)
24.15	3.6852	12.7	(1,1,-2,1)
24.15	3.6852	12.7	(1,-2,1,1)
24.15	3.6852	12.7	(2,-1,-1,1)
28.85	3.0947	23.1	(0,0,0,2)
29.75	3.0028	8.1	(1,2,-3,0)
29.75	3.0028	8.0	(2,1,-3,0)
29.75	3.0028	8.1	(1,-3,2,0)
29.75	3.0028	8.1	(3,-1,-2,0)
29.75	3.0028	8.0	(2,-3,1,0)
29.75	3.0028	8.1	(3,-2,-1,0)
31.01	2.8836	9.7	(0,1,-1,2)
31.01	2.8836	9.7	(1,0,-1,2)
31.01	2.8836	9.7	(1,-1,0,2)
33.16	2.7017	31.7	(1,2,-3,1)
33.16	2.7017	31.7	(2,1,-3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.61907

eV/atom

Energy/atom

-53.42697

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-53.4270

eV/atom

Volume/atom

25.06

Å³

c/a Ratio

0.6747

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5337

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007830

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pa · 0.556

Element Family

Actinide

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

6.8558

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.759%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2686

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.657

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.563

Family

Pa-rich Multi-Component

Matrix Element

Pa · 0.556

Related Tasks

Related computation task IDs (1)

aaahfkyl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294107

Reference Citation

The crystal structure and related material properties of Pa5GeSb3 were obtained from the Materials Project database (MP-ID: mp-3294107, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Pa5GeSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.17369970
_cell_length_b   9.17372052
_cell_length_c   6.18929678
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99919375
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa5GeSb3
_chemical_formula_sum   'Pa10 Ge2 Sb6'
_cell_volume   451.09238164
_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
  Pa  Pa0  1  0.66665482  0.33330259  0.99999817  1.0
  Pa  Pa1  1  0.33334518  0.66669741  0.00000183  1.0
  Pa  Pa2  1  0.33334518  0.66669741  0.49999817  1.0
  Pa  Pa3  1  0.66665482  0.33330259  0.50000183  1.0
  Pa  Pa4  1  0.72929765  0.72930798  0.75000000  1.0
  Pa  Pa5  1  0.27071767  0.99999956  0.75000000  1.0
  Pa  Pa6  1  0.99998736  0.27069346  0.75000000  1.0
  Pa  Pa7  1  0.27070235  0.27069202  0.25000000  1.0
  Pa  Pa8  1  0.72928233  0.00000044  0.25000000  1.0
  Pa  Pa9  1  0.00001264  0.72930654  0.25000000  1.0
  Ge  Ge10  1  0.00000000  0.00000000  0.00000000  1.0
  Ge  Ge11  1  0.00000000  0.00000000  0.50000000  1.0
  Sb  Sb12  1  0.38220580  0.38220376  0.75000000  1.0
  Sb  Sb13  1  0.61778893  0.00000134  0.75000000  1.0
  Sb  Sb14  1  0.00000334  0.61779674  0.75000000  1.0
  Sb  Sb15  1  0.61779420  0.61779624  0.25000000  1.0
  Sb  Sb16  1  0.38221107  0.99999866  0.25000000  1.0
  Sb  Sb17  1  0.99999666  0.38220326  0.25000000  1.0

Get direct link