Pm8AuS11

高熵材料 HEA

MP-ID: mp-3294230 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Pm8AuS11

MP-ID

mp-3294230

Elements

Sites

Density

6.0561

g/cm³

Volume

468.78

Å³

Cell a

3.9567

Cell b

10.7439

Cell c

11.0276

α Angle

90.14

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
8.02	11.0275	20.9	(0,0,1)
8.23	10.7438	16.1	(0,1,0)
11.48	7.7048	10.2	(0,1,-1)
11.51	7.6860	7.4	(0,1,1)
16.50	5.3719	1.5	(0,2,0)
18.07	4.9104	2.4	(0,1,-2)
18.10	4.9006	4.8	(0,1,2)
18.35	4.8340	5.4	(0,2,-1)
18.39	4.8247	4.4	(0,2,1)
22.47	3.9567	3.3	(1,0,0)
23.09	3.8524	46.0	(0,2,-2)
23.14	3.8430	36.1	(0,2,2)
23.89	3.7242	4.2	(1,0,1)
23.97	3.7129	100.0	(1,1,0)
24.21	3.6758	6.5	(0,0,3)
24.86	3.5813	6.5	(0,3,0)
25.30	3.5197	19.9	(1,1,-1)
25.32	3.5179	26.5	(1,1,1)
25.59	3.4805	22.0	(0,1,-3)
25.63	3.4753	64.3	(0,1,3)
26.14	3.4086	47.6	(0,3,-1)
26.18	3.4037	18.5	(0,3,1)
27.75	3.2147	35.3	(1,0,2)
28.01	3.1858	5.4	(1,2,0)

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Energy Properties

Formation Energy/atom

-2.25227

eV/atom

Energy/atom

-21.01648

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.0165

eV/atom

Volume/atom

23.44

Å³

c/a Ratio

2.7871

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0037

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.550

Element Family

Metalloid-Nonmetal

Solute Fraction

0.450

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8451

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0263

J/mol·K

Ω Parameter

11.4967

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.644%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7088

smaller = more stable mixing

VEC

5.850

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.507

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7693

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflde

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294230

Reference Citation

The crystal structure and related material properties of Pm8AuS11 were obtained from the Materials Project database (MP-ID: mp-3294230, 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_Pm8AuS11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95671344
_cell_length_b   10.74386381
_cell_length_c   11.02756510
_cell_angle_alpha   90.14011521
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pm8AuS11
_chemical_formula_sum   'Pm8 Au1 S11'
_cell_volume   468.78469485
_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
  Pm  Pm0  1  0.25000000  0.99077767  0.68678227  1.0
  Pm  Pm1  1  0.75000000  0.98118899  0.31117463  1.0
  Pm  Pm2  1  0.75000000  0.50175166  0.81255709  1.0
  Pm  Pm3  1  0.25000000  0.51425076  0.19096334  1.0
  Pm  Pm4  1  0.25000000  0.31817870  0.52117721  1.0
  Pm  Pm5  1  0.75000000  0.67940650  0.49252127  1.0
  Pm  Pm6  1  0.75000000  0.81779674  0.98817282  1.0
  Pm  Pm7  1  0.25000000  0.19077371  0.99452699  1.0
  Au  Au8  1  0.25000000  0.20042410  0.27313006  1.0
  S  S9  1  0.75000000  0.05428762  0.87230645  1.0
  S  S10  1  0.25000000  0.95644773  0.11987059  1.0
  S  S11  1  0.25000000  0.55484622  0.62511743  1.0
  S  S12  1  0.75000000  0.43836640  0.37558744  1.0
  S  S13  1  0.25000000  0.86488862  0.45554499  1.0
  S  S14  1  0.75000000  0.12602349  0.53903489  1.0
  S  S15  1  0.75000000  0.37056272  0.05306128  1.0
  S  S16  1  0.25000000  0.63058354  0.95681336  1.0
  S  S17  1  0.25000000  0.30579063  0.77278446  1.0
  S  S18  1  0.75000000  0.70538697  0.23084694  1.0
  S  S19  1  0.75000000  0.79826924  0.72802547  1.0

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