Th12Zn9Ag3C4

High-Entropy Materials HEA

MP-ID: mp-3294262 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Th12Zn9Ag3C4

MP-ID

mp-3294262

Elements

Sites

Density

10.3068

g/cm³

Volume

603.33

Å³

Cell a

9.4770

Cell b

9.4770

Cell c

9.4770

α Angle

60.11

β Angle

60.11

γ Angle

60.11

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
11.42	7.7484	12.3	(1,0,0)
11.42	7.7484	24.7	(0,1,0)
11.44	7.7317	6.1	(1,1,1)
18.70	4.7462	14.4	(1,0,-1)
18.70	4.7462	7.2	(0,1,-1)
18.73	4.7385	7.4	(2,1,1)
18.73	4.7385	3.7	(1,1,2)
21.97	4.0449	2.0	(2,1,0)
22.96	3.8742	1.3	(2,0,0)
22.96	3.8742	1.3	(0,2,0)
22.96	3.8742	1.3	(0,0,2)
23.01	3.8659	1.2	(2,2,2)
26.58	3.3533	56.8	(0,2,2)
26.58	3.3533	56.8	(2,2,0)
26.58	3.3533	56.8	(2,0,2)
28.99	3.0796	63.6	(2,0,-1)
28.99	3.0796	21.2	(1,0,-2)
28.99	3.0796	42.4	(0,2,-1)
29.02	3.0765	25.8	(3,1,1)
29.02	3.0765	25.8	(1,3,1)
29.02	3.0765	25.8	(1,1,3)
29.05	3.0733	40.8	(3,2,2)
29.05	3.0733	20.4	(2,2,3)
32.68	2.7402	35.2	(2,-1,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.30275

eV/atom

Energy/atom

-38.36543

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.3654

eV/atom

Volume/atom

21.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.429

Element Family

Actinide

Solute Fraction

0.571

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2452

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3530

J/mol·K

Ω Parameter

1.9808

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.837%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4202

smaller = more stable mixing

VEC

6.464

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.448

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8983

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflek

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294262

Reference Citation

The crystal structure and related material properties of Th12Zn9Ag3C4 were obtained from the Materials Project database (MP-ID: mp-3294262, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Th12Zn9Ag3C4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.47703213
_cell_length_b   9.47703341
_cell_length_c   9.47702799
_cell_angle_alpha   60.10700206
_cell_angle_beta   60.10705849
_cell_angle_gamma   60.10703799
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th12Zn9Ag3C4
_chemical_formula_sum   'Th12 Zn9 Ag3 C4'
_cell_volume   603.32850580
_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
  Th  Th0  1  0.44413521  0.44413321  0.05485622  1.0
  Th  Th1  1  0.05653781  0.44344584  0.05653481  1.0
  Th  Th2  1  0.44344584  0.05653681  0.05653681  1.0
  Th  Th3  1  0.05653781  0.05653581  0.44344684  1.0
  Th  Th4  1  0.44413421  0.05485622  0.44413321  1.0
  Th  Th5  1  0.05485622  0.44413421  0.44413521  1.0
  Th  Th6  1  0.80586479  0.80586679  0.19514378  1.0
  Th  Th7  1  0.19346219  0.80655416  0.19346519  1.0
  Th  Th8  1  0.80655416  0.19346319  0.19346319  1.0
  Th  Th9  1  0.19346219  0.19346419  0.80655316  1.0
  Th  Th10  1  0.80586579  0.19514378  0.80586679  1.0
  Th  Th11  1  0.19514378  0.80586579  0.80586479  1.0
  Zn  Zn12  1  0.82303755  0.82303755  0.52646119  1.0
  Zn  Zn13  1  0.82303755  0.52646019  0.82303755  1.0
  Zn  Zn14  1  0.52646219  0.82303855  0.82303755  1.0
  Zn  Zn15  1  0.82453096  0.82453196  0.82453196  1.0
  Zn  Zn16  1  0.42696245  0.42696245  0.72353881  1.0
  Zn  Zn17  1  0.42696245  0.72353981  0.42696245  1.0
  Zn  Zn18  1  0.72353781  0.42696145  0.42696245  1.0
  Zn  Zn19  1  0.42546904  0.42546804  0.42546804  1.0
  Zn  Zn20  1  0.62500000  0.62500000  0.62500000  1.0
  Ag  Ag21  1  0.62500000  0.62500000  0.12500000  1.0
  Ag  Ag22  1  0.62500000  0.12500000  0.62500000  1.0
  Ag  Ag23  1  0.12500000  0.62500000  0.62500000  1.0
  C  C24  1  0.12500000  0.12500000  0.62500000  1.0
  C  C25  1  0.12500000  0.62500000  0.12500000  1.0
  C  C26  1  0.62500000  0.12500000  0.12500000  1.0
  C  C27  1  0.12500000  0.12500000  0.12500000  1.0

Get direct link