Sr2Li5AgP5

高熵材料 HEA

MP-ID: mp-3293937 · Space group: I-4m2 (#119)

Materials Project API

Basic Information

Formula

Sr2Li5AgP5

MP-ID

mp-3293937

Elements

Sites

Density

3.3078

g/cm³

Volume

237.29

Å³

Cell a

4.2474

Cell b

4.2474

Cell c

13.4919

α Angle

99.06

β Angle

99.06

γ Angle

90.00

Space Group

I-4m2

Point Group

-42m

Crystal System

Tetragonal

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
6.72	13.1534	100.0	(0,0,1)
13.46	6.5767	2.4	(0,0,2)
21.19	4.1931	12.4	(0,1,-1)
21.19	4.1931	12.4	(1,0,-1)
23.27	3.8226	12.1	(1,0,-2)
23.27	3.8226	4.0	(1,0,1)
26.98	3.3049	7.3	(1,0,-3)
26.98	3.3049	2.4	(1,0,2)
27.12	3.2884	10.1	(0,0,4)
29.75	3.0034	6.2	(1,-1,0)
29.75	3.0034	6.2	(1,1,-1)
31.79	2.8146	28.2	(1,0,-4)
31.79	2.8146	9.4	(1,0,3)
32.78	2.7320	11.2	(1,-1,-2)
32.78	2.7320	22.5	(1,-1,2)
32.78	2.7320	11.2	(1,1,1)
34.08	2.6307	3.2	(0,0,5)
36.26	2.4778	21.2	(1,-1,3)
36.26	2.4778	7.1	(1,1,2)
37.35	2.4079	5.0	(1,0,-5)
37.35	2.4079	1.7	(1,0,4)
42.57	2.1237	13.1	(0,2,-1)
42.57	2.1237	13.1	(2,0,-1)
43.15	2.0966	2.6	(0,2,-2)

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Energy Properties

Formation Energy/atom

-0.85488

eV/atom

Energy/atom

-9.20804

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.2080

eV/atom

Volume/atom

18.25

Å³

c/a Ratio

3.1765

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.385

Element Family

Alkali-AlkEarth

Solute Fraction

0.615

Interstitial Fraction

0.385

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2203

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1454

J/mol·K

Ω Parameter

0.0802

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.609%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5896

smaller = more stable mixing

VEC

3.462

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-69.954

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8802

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkrx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293937

Reference Citation

The crystal structure and related material properties of Sr2Li5AgP5 were obtained from the Materials Project database (MP-ID: mp-3293937, 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_Sr2Li5AgP5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24740585
_cell_length_b   4.24740706
_cell_length_c   13.49192245
_cell_angle_alpha   99.05633707
_cell_angle_beta   99.05634014
_cell_angle_gamma   90.00002146
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Li5AgP5
_chemical_formula_sum   'Sr2 Li5 Ag1 P5'
_cell_volume   237.29327080
_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
  Sr  Sr0  1  0.64447634  0.64447634  0.28895368  1.0
  Sr  Sr1  1  0.35552366  0.35552366  0.71104632  1.0
  Li  Li2  1  0.95195920  0.45195920  0.90392040  1.0
  Li  Li3  1  0.45177416  0.95177416  0.90354832  1.0
  Li  Li4  1  0.04822584  0.54822584  0.09645168  1.0
  Li  Li5  1  0.54804080  0.04804080  0.09607960  1.0
  Li  Li6  1  0.25000000  0.75000000  0.50000000  1.0
  Ag  Ag7  1  0.75000000  0.25000000  0.50000000  1.0
  P  P8  1  0.50000000  0.50000000  0.00000000  1.0
  P  P9  1  0.88944841  0.88944841  0.77889582  1.0
  P  P10  1  0.11055159  0.11055159  0.22110418  1.0
  P  P11  1  0.80561213  0.80561213  0.61122425  1.0
  P  P12  1  0.19438787  0.19438787  0.38877575  1.0

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