Sm2As2O5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-981808 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Sm2As2O5

MP-ID

mp-981808

Elements

Sites

Density

6.3090

g/cm³

Volume

139.64

Å³

Cell a

3.7942

Cell b

3.7942

Cell c

9.7005

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
9.12	9.7005	1.6	(0,0,1)
18.29	4.8503	7.2	(0,0,2)
23.45	3.7942	12.5	(1,0,0)
29.90	2.9884	100.0	(1,0,2)
33.40	2.6829	31.8	(1,1,0)
34.69	2.5858	1.6	(1,1,1)
37.07	2.4251	12.1	(0,0,4)
38.34	2.3477	4.1	(1,1,2)
44.33	2.0434	4.6	(1,0,4)
47.95	1.8971	19.7	(2,0,0)
50.75	1.7991	33.0	(1,1,4)
51.74	1.7667	2.1	(2,0,2)
54.04	1.6968	2.6	(2,1,0)
57.55	1.6016	31.7	(2,1,2)
62.12	1.4942	11.2	(2,0,4)
62.44	1.4874	12.4	(1,0,6)
67.35	1.3903	2.6	(2,1,4)
67.66	1.3848	1.0	(1,1,6)
70.16	1.3414	6.0	(2,2,0)
78.09	1.2238	6.5	(3,0,2)
78.96	1.2126	2.1	(0,0,8)
79.96	1.1998	5.6	(3,1,0)
82.11	1.1738	5.2	(2,2,4)
82.39	1.1705	11.4	(2,1,6)

Get direct link

Energy Properties

Formation Energy/atom

-2.08897

eV/atom

Energy/atom

-6.92422

eV/atom

Energy above Hull

0.7110

eV/atom

Uncorrected Energy

-6.5426

eV/atom

Volume/atom

15.52

Å³

c/a Ratio

2.5567

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0637

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000460

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9950

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2727

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.442%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9394

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9057

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.263

Family

O-rich Multi-Component

Matrix Element

O · 0.556

Related Tasks

Related computation task IDs (5)

aaadegby aaadoguu aaadvrbt aaaeqdci aaafbdvt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981808

Reference Citation

The crystal structure and related material properties of Sm2As2O5 were obtained from the Materials Project database (MP-ID: mp-981808, 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_Sm2As2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79415300
_cell_length_b   3.79415300
_cell_length_c   9.70050900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2As2O5
_chemical_formula_sum   'Sm2 As2 O5'
_cell_volume   139.64461814
_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
  Sm  Sm0  1  0.50000000  0.50000000  0.74761400  1.0
  Sm  Sm1  1  0.50000000  0.50000000  0.25238600  1.0
  As  As2  1  0.00000000  0.00000000  0.00000000  1.0
  As  As3  1  0.00000000  0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.50000000  0.86945100  1.0
  O  O5  1  0.00000000  0.50000000  0.13054900  1.0
  O  O6  1  0.50000000  0.50000000  0.50000000  1.0
  O  O7  1  0.50000000  0.00000000  0.86945100  1.0
  O  O8  1  0.50000000  0.00000000  0.13054900  1.0

Get direct link