YbS2O7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294768 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

YbS2O7

MP-ID

mp-3294768

Elements

Sites

Density

3.6352

g/cm³

Volume

319.00

Å³

Cell a

5.2276

Cell b

7.3298

Cell c

8.8186

α Angle

92.86

β Angle

95.78

γ Angle

107.76

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
10.12	8.7419	4.3	(0,0,1)
12.73	6.9550	10.1	(0,1,0)
15.59	5.6835	100.0	(0,1,-1)
16.95	5.2300	65.5	(0,1,1)
17.95	4.9412	1.5	(1,0,0)
18.50	4.7964	15.2	(1,-1,0)
19.53	4.5456	20.2	(1,0,-1)
20.32	4.3710	8.2	(0,0,2)
20.58	4.3149	5.8	(1,-1,-1)
21.66	4.1032	11.2	(1,-1,1)
21.71	4.0932	47.0	(1,0,1)
23.09	3.8515	6.9	(0,1,-2)
25.16	3.5402	30.2	(1,1,0)
25.51	3.4919	3.7	(1,0,-2)
25.62	3.4775	6.7	(0,2,0)
25.89	3.4415	2.4	(1,1,-1)
26.76	3.3311	44.9	(1,-1,-2)
26.77	3.3301	1.2	(0,2,-1)
28.27	3.1565	18.4	(1,-2,-1)
28.29	3.1551	23.1	(1,-2,1)
28.41	3.1416	5.5	(1,1,1)
28.42	3.1407	2.6	(0,2,1)
28.44	3.1389	26.5	(1,-1,2)
30.34	2.9457	12.4	(1,1,-2)

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Energy Properties

Formation Energy/atom

-1.69239

eV/atom

Energy/atom

-11.13291

eV/atom

Energy above Hull

0.1589

eV/atom

Uncorrected Energy

-11.1329

eV/atom

Volume/atom

15.95

Å³

c/a Ratio

1.6869

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.6493

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005170

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

44.810%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7285

smaller = more stable mixing

VEC

5.400

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

0.473

Family

O-rich Multi-Component

Matrix Element

O · 0.700

Related Tasks

Related computation task IDs (1)

aaahflxw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294768

Reference Citation

The crystal structure and related material properties of YbS2O7 were obtained from the Materials Project database (MP-ID: mp-3294768, 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

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Raw CIF Data

# generated using pymatgen
data_YbS2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22758113
_cell_length_b   7.32980221
_cell_length_c   8.81863033
_cell_angle_alpha   92.86285698
_cell_angle_beta   95.78005617
_cell_angle_gamma   107.76270034
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbS2O7
_chemical_formula_sum   'Yb2 S4 O14'
_cell_volume   318.99754411
_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
  Yb  Yb0  1  0.00000000  0.50000000  0.00000000  1.0
  Yb  Yb1  1  0.50000000  0.00000000  0.50000000  1.0
  S  S2  1  0.50455314  0.64362777  0.76512377  1.0
  S  S3  1  0.49544686  0.35637223  0.23487623  1.0
  S  S4  1  0.15048007  0.25818898  0.68696598  1.0
  S  S5  1  0.84951993  0.74181102  0.31303402  1.0
  O  O6  1  0.71772650  0.56599085  0.81522115  1.0
  O  O7  1  0.28227350  0.43400915  0.18477885  1.0
  O  O8  1  0.35290261  0.67825752  0.88510993  1.0
  O  O9  1  0.64709739  0.32174248  0.11489007  1.0
  O  O10  1  0.58392123  0.79877358  0.66928282  1.0
  O  O11  1  0.41607877  0.20122642  0.33071718  1.0
  O  O12  1  0.29053253  0.47809502  0.64330633  1.0
  O  O13  1  0.70946747  0.52190498  0.35669367  1.0
  O  O14  1  0.93034181  0.19183754  0.56550362  1.0
  O  O15  1  0.06965819  0.80816246  0.43449638  1.0
  O  O16  1  0.35471638  0.16425352  0.68137761  1.0
  O  O17  1  0.64528362  0.83574648  0.31862239  1.0
  O  O18  1  0.06956241  0.27514101  0.83725243  1.0
  O  O19  1  0.93043759  0.72485899  0.16274757  1.0

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