Pa5SnGeSb2

高熵材料 HEA

MP-ID: mp-3296055 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Pa5SnGeSb2

MP-ID

mp-3296055

Elements

Sites

Density

11.6490

g/cm³

Volume

453.32

Å³

Cell a

9.1972

Cell b

9.2020

Cell c

6.1860

α Angle

90.00

β Angle

90.00

γ Angle

120.02

Space Group

Amm2

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
11.10	7.9678	1.1	(1,-1,0,0)
19.30	4.5986	1.5	(2,-1,-1,0)
22.32	3.9839	7.6	(2,-2,0,0)
22.33	3.9818	3.8	(2,0,-2,0)
24.11	3.6918	6.3	(1,-2,1,1)
24.11	3.6906	12.6	(2,-1,-1,1)
28.87	3.0930	11.6	(0,0,0,2)
29.66	3.0120	8.1	(2,-3,1,0)
29.67	3.0109	8.4	(3,-2,-1,0)
29.68	3.0102	8.2	(3,-1,-2,0)
31.02	2.8834	9.9	(1,-1,0,2)
31.02	2.8832	4.9	(1,0,-1,2)
33.08	2.7080	32.1	(2,-3,1,1)
33.09	2.7072	32.2	(3,-2,-1,1)
33.10	2.7067	32.4	(3,-1,-2,1)
33.75	2.6559	82.5	(3,-3,0,0)
33.77	2.6545	40.8	(3,0,-3,0)
34.95	2.5669	49.9	(1,-2,1,2)
34.96	2.5665	100.0	(2,-1,-1,2)
39.18	2.2993	1.4	(4,-2,-2,0)
43.48	2.0813	5.1	(3,-4,1,1)
43.49	2.0808	4.9	(4,-3,-1,1)
43.51	2.0802	5.0	(4,-1,-3,1)
45.54	1.9919	3.2	(4,-4,0,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.54660

eV/atom

Energy/atom

-53.24781

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-53.2478

eV/atom

Volume/atom

25.18

Å³

c/a Ratio

0.6726

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.4675

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pa · 0.556

Element Family

Actinide

Solute Fraction

0.444

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

6.9740

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.415%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2583

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.937

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnvj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296055

Reference Citation

The crystal structure and related material properties of Pa5SnGeSb2 were obtained from the Materials Project database (MP-ID: mp-3296055, 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_Pa5SnGeSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.19717957
_cell_length_b   9.20201169
_cell_length_c   6.18599839
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.01738056
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa5SnGeSb2
_chemical_formula_sum   'Pa10 Sn2 Ge2 Sb4'
_cell_volume   453.31677764
_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  0.66705416  0.33374770  0.99845529  1.0
  Pa  Pa1  1  0.33294584  0.66669554  0.99845529  1.0
  Pa  Pa2  1  0.33294584  0.66669554  0.50154471  1.0
  Pa  Pa3  1  0.66705416  0.33374770  0.50154471  1.0
  Pa  Pa4  1  0.73059602  0.73015540  0.75000000  1.0
  Pa  Pa5  1  0.26940398  0.99955938  0.75000000  1.0
  Pa  Pa6  1  0.00000000  0.27063337  0.75000000  1.0
  Pa  Pa7  1  0.26997639  0.26973074  0.25000000  1.0
  Pa  Pa8  1  0.73002361  0.99975435  0.25000000  1.0
  Pa  Pa9  1  0.00000000  0.72977300  0.25000000  1.0
  Sn  Sn10  1  0.38125754  0.38116350  0.75000000  1.0
  Sn  Sn11  1  0.61874246  0.99990596  0.75000000  1.0
  Ge  Ge12  1  0.00000000  0.00012852  0.00026326  1.0
  Ge  Ge13  1  0.00000000  0.00012852  0.49973674  1.0
  Sb  Sb14  1  0.00000000  0.61819883  0.75000000  1.0
  Sb  Sb15  1  0.61693533  0.61774136  0.25000000  1.0
  Sb  Sb16  1  0.38306467  0.00080602  0.25000000  1.0
  Sb  Sb17  1  0.00000000  0.38143258  0.25000000  1.0

Get direct link