Eu2SbS4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295590 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Eu2SbS4

MP-ID

mp-3295590

Elements

Sites

Density

5.4994

g/cm³

Volume

669.05

Å³

Cell a

3.9997

Cell b

11.5505

Cell c

14.4823

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

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
9.79	9.0302	3.1	(0,1,1)
15.34	5.7752	1.6	(0,2,0)
19.66	4.5151	9.3	(0,2,2)
23.07	3.8553	17.9	(1,0,1)
23.92	3.7209	10.3	(0,3,1)
24.03	3.7039	1.6	(0,2,3)
24.59	3.6206	58.1	(0,0,4)
25.79	3.4548	18.1	(0,1,4)
26.21	3.3995	100.0	(0,3,2)
26.60	3.3506	71.1	(1,1,2)
27.12	3.2881	37.9	(1,2,0)
27.82	3.2065	19.4	(1,2,1)
29.68	3.0101	15.9	(0,3,3)
29.84	2.9939	5.6	(1,2,2)
30.03	2.9759	57.2	(1,1,3)
31.85	2.8095	4.3	(0,1,5)
32.88	2.7243	20.3	(1,3,1)
32.96	2.7176	23.8	(1,2,3)
33.41	2.6822	14.6	(0,4,2)
33.99	2.6376	2.2	(0,3,4)
34.30	2.6145	17.1	(1,1,4)
34.63	2.5903	13.3	(1,3,2)
34.65	2.5891	3.2	(0,2,5)
36.25	2.4781	3.3	(0,4,3)

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Energy Properties

Formation Energy/atom

-1.55812

eV/atom

Energy/atom

-20.82729

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.8273

eV/atom

Volume/atom

23.89

Å³

c/a Ratio

3.6209

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

52.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.077720

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.4592

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.301%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6028

smaller = more stable mixing

VEC

6.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.509

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfndm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295590

Reference Citation

The crystal structure and related material properties of Eu2SbS4 were obtained from the Materials Project database (MP-ID: mp-3295590, 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_Eu2SbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99966384
_cell_length_b   11.55046734
_cell_length_c   14.48229635
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Eu2SbS4
_chemical_formula_sum   'Eu8 Sb4 S16'
_cell_volume   669.05293239
_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
  Eu  Eu0  1  0.25000000  0.76919181  0.15295854  1.0
  Eu  Eu1  1  0.25000000  0.26919181  0.34704146  1.0
  Eu  Eu2  1  0.75000000  0.23080819  0.84704146  1.0
  Eu  Eu3  1  0.75000000  0.73080819  0.65295854  1.0
  Eu  Eu4  1  0.25000000  0.61100718  0.40306011  1.0
  Eu  Eu5  1  0.25000000  0.11100718  0.09693989  1.0
  Eu  Eu6  1  0.75000000  0.38899282  0.59693989  1.0
  Eu  Eu7  1  0.75000000  0.88899282  0.90306011  1.0
  Sb  Sb8  1  0.25000000  0.56462472  0.89331090  1.0
  Sb  Sb9  1  0.25000000  0.06462472  0.60668910  1.0
  Sb  Sb10  1  0.75000000  0.43537528  0.10668910  1.0
  Sb  Sb11  1  0.75000000  0.93537528  0.39331090  1.0
  S  S12  1  0.25000000  0.51438208  0.20545339  1.0
  S  S13  1  0.25000000  0.01438208  0.29454661  1.0
  S  S14  1  0.75000000  0.48561792  0.79454661  1.0
  S  S15  1  0.75000000  0.98561792  0.70545339  1.0
  S  S16  1  0.25000000  0.75465599  0.80394844  1.0
  S  S17  1  0.25000000  0.25465599  0.69605156  1.0
  S  S18  1  0.75000000  0.24534401  0.19605156  1.0
  S  S19  1  0.75000000  0.74534401  0.30394844  1.0
  S  S20  1  0.25000000  0.56169538  0.59511474  1.0
  S  S21  1  0.25000000  0.06169538  0.90488526  1.0
  S  S22  1  0.75000000  0.43830462  0.40488526  1.0
  S  S23  1  0.75000000  0.93830462  0.09511474  1.0
  S  S24  1  0.25000000  0.83019985  0.51599523  1.0
  S  S25  1  0.25000000  0.33019985  0.98400477  1.0
  S  S26  1  0.75000000  0.16980015  0.48400477  1.0
  S  S27  1  0.75000000  0.66980015  0.01599523  1.0

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