PaCrS4

高熵材料 HEA

MP-ID: mp-3251324 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

PaCrS4

MP-ID

mp-3251324

Elements

Sites

Density

4.8058

g/cm³

Volume

284.22

Å³

Cell a

7.3095

Cell b

7.3095

Cell c

7.0488

α Angle

61.18

β Angle

61.18

γ Angle

68.14

Space Group

Imma

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
14.07	6.2966	16.1	(0,1,0)
14.07	6.2965	16.1	(1,0,0)
15.46	5.7320	100.0	(0,0,1)
15.46	5.7316	100.0	(1,1,1)
18.02	4.9238	40.9	(1,1,0)
21.70	4.0947	22.9	(1,-1,0)
25.27	3.5244	18.7	(1,1,2)
26.76	3.3319	26.7	(1,-1,1)
26.76	3.3318	26.7	(1,-1,-1)
26.76	3.3318	26.7	(2,0,1)
26.76	3.3318	26.7	(0,2,1)
28.35	3.1483	11.7	(0,2,0)
28.35	3.1482	11.7	(2,0,0)
29.31	3.0469	2.4	(1,2,0)
29.31	3.0468	2.4	(2,1,0)
30.03	2.9758	25.1	(1,1,-1)
30.03	2.9756	25.1	(2,2,1)
31.21	2.8660	8.1	(0,0,2)
31.21	2.8658	8.1	(2,2,2)
33.55	2.6712	51.1	(2,0,2)
33.55	2.6712	51.0	(0,2,2)
36.50	2.4619	41.9	(2,2,0)
37.36	2.4072	13.2	(0,2,-1)
37.36	2.4072	13.2	(2,0,-1)

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Energy Properties

Formation Energy/atom

-1.40404

eV/atom

Energy/atom

-22.08162

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.0816

eV/atom

Volume/atom

23.69

Å³

c/a Ratio

0.9643

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0035

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

23.7269

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.619%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4737

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.282

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczqy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251324

Reference Citation

The crystal structure and related material properties of PaCrS4 were obtained from the Materials Project database (MP-ID: mp-3251324, 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_PaCrS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.30946303
_cell_length_b   7.30949562
_cell_length_c   7.04881821
_cell_angle_alpha   61.17694462
_cell_angle_beta   61.17505328
_cell_angle_gamma   68.13708464
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaCrS4
_chemical_formula_sum   'Pa2 Cr2 S8'
_cell_volume   284.22347879
_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
  Pa  Pa0  1  0.00001820  0.50008836  0.49989919  1.0
  Pa  Pa1  1  0.49993733  0.99999079  0.49997245  1.0
  Cr  Cr2  1  0.49997927  0.49992180  0.50009253  1.0
  Cr  Cr3  1  0.50007175  0.50000735  0.99997792  1.0
  S  S4  1  0.74843608  0.74845975  0.74472156  1.0
  S  S5  1  0.25149102  0.25159070  0.74156477  1.0
  S  S6  1  0.30931190  0.71530526  0.23775333  1.0
  S  S7  1  0.71530783  0.30922150  0.23778148  1.0
  S  S8  1  0.69081518  0.28469676  0.76225529  1.0
  S  S9  1  0.28466857  0.69068907  0.76235044  1.0
  S  S10  1  0.25157716  0.25165097  0.25516028  1.0
  S  S11  1  0.74838172  0.74837968  0.25845876  1.0

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