SbAs2O7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1042380 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

SbAs2O7

MP-ID

mp-1042380

Elements

Sites

Density

3.8348

g/cm³

Volume

664.42

Å³

Cell a

9.5462

Cell b

7.4099

Cell c

9.8911

α Angle

71.74

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
12.58	7.0367	24.9	(0,1,0)
13.22	6.6953	35.3	(1,0,1)
15.65	5.6642	2.2	(1,1,0)
16.11	5.5031	43.0	(1,1,1)
18.59	4.7731	27.9	(2,0,0)
18.90	4.6964	43.9	(0,0,2)
19.15	4.6340	7.2	(0,1,2)
20.25	4.3859	100.0	(1,1,-1)
20.88	4.2552	33.4	(2,0,1)
21.31	4.1688	11.4	(1,1,2)
22.51	3.9501	5.6	(2,1,0)
22.84	3.8942	6.0	(2,1,1)
25.84	3.4477	15.4	(1,2,1)
25.90	3.4401	50.2	(0,1,-2)
26.47	3.3673	3.2	(0,2,2)
26.63	3.3477	10.3	(2,0,2)
26.81	3.3248	78.0	(2,1,2)
27.01	3.3013	19.7	(1,2,0)
28.10	3.1756	72.6	(1,2,2)
28.89	3.0900	8.7	(1,1,3)
29.64	3.0138	5.9	(3,0,1)
30.04	2.9750	6.7	(1,0,3)
30.59	2.9230	13.5	(2,2,1)
30.84	2.8994	30.4	(3,1,0)

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Energy Properties

Formation Energy/atom

-1.51448

eV/atom

Energy/atom

-6.32498

eV/atom

Energy above Hull

0.1746

eV/atom

Uncorrected Energy

-5.8441

eV/atom

Volume/atom

16.61

Å³

c/a Ratio

1.0361

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.700

Element Family

Metalloid-Nonmetal

Solute Fraction

0.300

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8018

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6663

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.714%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5982

smaller = more stable mixing

VEC

3.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7298

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.490

Family

O-rich Multi-Component

Matrix Element

O · 0.700

Related Tasks

Related computation task IDs (2)

aaachiao aaaedisg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042380

Reference Citation

The crystal structure and related material properties of SbAs2O7 were obtained from the Materials Project database (MP-ID: mp-1042380, 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_SbAs2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.54617600
_cell_length_b   7.40993500
_cell_length_c   9.89105980
_cell_angle_alpha   71.73735490
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbAs2O7
_chemical_formula_sum   'Sb4 As8 O28'
_cell_volume   664.41753189
_cell_formula_units_Z   4
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
  Sb  Sb0  1  0.93100600  0.19634400  0.70665200  1.0
  Sb  Sb1  1  0.43100600  0.80365600  0.79334800  1.0
  Sb  Sb2  1  0.06899400  0.80365600  0.29334800  1.0
  Sb  Sb3  1  0.56899400  0.19634400  0.20665200  1.0
  As  As4  1  0.74974800  0.58861300  0.75000000  1.0
  As  As5  1  0.24974800  0.41138700  0.75000000  1.0
  As  As6  1  0.25025200  0.41138700  0.25000000  1.0
  As  As7  1  0.75025200  0.58861300  0.25000000  1.0
  As  As8  1  0.70801000  0.96827500  0.96216300  1.0
  As  As9  1  0.20801000  0.03172500  0.53783700  1.0
  As  As10  1  0.29199000  0.03172500  0.03783700  1.0
  As  As11  1  0.79199000  0.96827500  0.46216300  1.0
  O  O12  1  0.68247800  0.14328300  0.04142000  1.0
  O  O13  1  0.18247800  0.85671700  0.45858000  1.0
  O  O14  1  0.31752200  0.85671700  0.95858000  1.0
  O  O15  1  0.81752200  0.14328300  0.54142000  1.0
  O  O16  1  0.56831700  0.63092700  0.73054400  1.0
  O  O17  1  0.06831700  0.36907300  0.76945600  1.0
  O  O18  1  0.43168300  0.36907300  0.26945600  1.0
  O  O19  1  0.93168300  0.63092700  0.23054400  1.0
  O  O20  1  0.82369000  0.61809300  0.89074300  1.0
  O  O21  1  0.32369000  0.38190700  0.60925700  1.0
  O  O22  1  0.17631000  0.38190700  0.10925700  1.0
  O  O23  1  0.67631000  0.61809300  0.39074300  1.0
  O  O24  1  0.83010700  0.74941000  0.58804300  1.0
  O  O25  1  0.33010700  0.25059000  0.91195700  1.0
  O  O26  1  0.16989300  0.25059000  0.41195700  1.0
  O  O27  1  0.66989300  0.74941000  0.08804300  1.0
  O  O28  1  0.90802400  0.98444600  0.32615600  1.0
  O  O29  1  0.40802400  0.01555400  0.17384400  1.0
  O  O30  1  0.09197600  0.01555400  0.67384400  1.0
  O  O31  1  0.59197600  0.98444600  0.82615600  1.0
  O  O32  1  0.73221200  0.37327300  0.21481100  1.0
  O  O33  1  0.23221200  0.62672700  0.28518900  1.0
  O  O34  1  0.26778800  0.62672700  0.78518900  1.0
  O  O35  1  0.76778800  0.37327300  0.71481100  1.0
  O  O36  1  0.62148000  0.99872800  0.39340400  1.0
  O  O37  1  0.12148000  0.00127200  0.10659600  1.0
  O  O38  1  0.37852000  0.00127200  0.60659600  1.0
  O  O39  1  0.87852000  0.99872800  0.89340400  1.0

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