Tb6PrS8

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3250711 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tb6PrS8

MP-ID

mp-3250711

Elements

Sites

Density

6.4912

g/cm³

Volume

345.60

Å³

Cell a

7.8486

Cell b

7.8778

Cell c

7.9025

α Angle

120.10

β Angle

90.00

γ Angle

119.88

Space Group

Immm

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
13.74	6.4463	13.6	(0,1,-1)
13.80	6.4169	7.7	(1,-1,0)
15.91	5.5721	4.4	(0,1,0)
15.91	5.5687	6.1	(1,0,-1)
22.50	3.9513	2.0	(0,1,-2)
22.57	3.9389	5.4	(1,-2,1)
22.66	3.9243	2.0	(2,-1,0)
26.49	3.3646	3.7	(1,-2,2)
26.51	3.3618	2.6	(0,2,-1)
26.55	3.3576	1.9	(1,-2,0)
26.59	3.3520	5.1	(2,-2,1)
27.68	3.2231	52.9	(0,2,-2)
27.81	3.2084	52.2	(2,-2,0)
32.13	2.7860	50.1	(0,2,0)
32.15	2.7844	100.0	(2,0,-2)
35.00	2.5635	1.1	(0,2,-3)
35.07	2.5586	2.0	(1,-3,2)
35.15	2.5531	2.2	(2,-3,1)
36.05	2.4916	1.6	(1,-3,1)
36.06	2.4907	2.4	(2,-3,2)
42.10	2.1462	1.9	(2,-3,3)
45.94	1.9756	18.1	(0,2,-4)
46.09	1.9694	71.9	(2,-4,2)
46.27	1.9621	17.8	(4,-2,0)

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Energy Properties

Formation Energy/atom

-2.33583

eV/atom

Energy/atom

-21.07149

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.0715

eV/atom

Volume/atom

23.04

Å³

c/a Ratio

1.0069

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8823

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3355

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.744%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7363

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8031

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcytj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250711

Reference Citation

The crystal structure and related material properties of Tb6PrS8 were obtained from the Materials Project database (MP-ID: mp-3250711, 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_Tb6PrS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84856156
_cell_length_b   7.87783505
_cell_length_c   7.90249946
_cell_angle_alpha   120.10362222
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.87715812
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb6PrS8
_chemical_formula_sum   'Tb6 Pr1 S8'
_cell_volume   345.59770398
_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
  Tb  Tb0  1  0.24999537  0.00000277  0.24999598  1.0
  Tb  Tb1  1  0.75000840  0.00000277  0.24999698  1.0
  Tb  Tb2  1  0.24999825  0.49999551  0.74999925  1.0
  Tb  Tb3  1  0.24999637  0.00000277  0.75000779  1.0
  Tb  Tb4  1  0.75000840  0.00000277  0.75000779  1.0
  Tb  Tb5  1  0.75000243  0.50000587  0.75000243  1.0
  Pr  Pr6  1  0.24999447  0.49998894  0.24999447  1.0
  S  S7  1  0.99469769  0.98939538  0.99469769  1.0
  S  S8  1  0.50530218  0.01060337  0.50530218  1.0
  S  S9  1  0.00076022  0.00152145  0.50076222  1.0
  S  S10  1  0.99607281  0.50000105  0.50665084  1.0
  S  S11  1  0.50392824  0.50000105  0.50665084  1.0
  S  S12  1  0.99607481  0.50000105  0.99335120  1.0
  S  S13  1  0.50392624  0.50000105  0.99335120  1.0
  S  S14  1  0.49923712  0.99847423  0.99923812  1.0

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