Th2(AlPt3)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293739 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Th2(AlPt3)3

MP-ID

mp-3293739

Elements

Sites

Density

15.7493

g/cm³

Volume

485.17

Å³

Cell a

7.6807

Cell b

7.6807

Cell c

10.5391

α Angle

67.99

β Angle

67.99

γ Angle

59.95

Space Group

C2/c

Point Group

2/m

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
13.70	6.4650	2.0	(1,0,0)
18.68	4.7507	5.8	(0,0,2)
23.16	3.8401	27.0	(2,1,1)
23.18	3.8375	11.6	(1,-1,0)
26.98	3.3042	16.0	(2,0,1)
27.45	3.2488	7.9	(2,2,2)
27.59	3.2325	2.6	(2,0,0)
27.59	3.2325	2.6	(0,2,0)
29.58	3.0201	2.9	(2,0,2)
29.75	3.0032	11.1	(2,1,3)
29.79	2.9991	6.1	(2,2,0)
29.93	2.9852	6.2	(1,-1,-2)
29.93	2.9852	6.2	(1,-1,2)
30.09	2.9699	9.7	(2,1,-1)
31.24	2.8634	4.2	(2,0,-1)
31.24	2.8634	4.2	(0,2,-1)
34.73	2.5834	5.0	(2,0,3)
35.81	2.5073	2.1	(3,2,2)
35.81	2.5073	2.1	(2,3,2)
35.89	2.5021	5.9	(2,-1,0)
35.90	2.5016	8.0	(3,1,1)
35.90	2.5016	8.0	(1,3,1)
36.29	2.4752	12.0	(2,-1,1)
36.36	2.4708	17.1	(3,2,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.16149

eV/atom

Energy/atom

-46.19979

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-46.1998

eV/atom

Volume/atom

17.33

Å³

c/a Ratio

1.3722

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0029

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

Pt · 0.643

Element Family

5d-TM

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8921

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4171

J/mol·K

Ω Parameter

0.5427

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.669%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3911

smaller = more stable mixing

VEC

7.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.796

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8120

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkkh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293739

Reference Citation

The crystal structure and related material properties of Th2(AlPt3)3 were obtained from the Materials Project database (MP-ID: mp-3293739, 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_Th2(AlPt3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.68065423
_cell_length_b   7.68065319
_cell_length_c   10.53911115
_cell_angle_alpha   67.98548917
_cell_angle_beta   67.98550164
_cell_angle_gamma   59.95065756
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2(AlPt3)3
_chemical_formula_sum   'Th4 Al6 Pt18'
_cell_volume   485.16983591
_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
  Th  Th0  1  0.24458859  0.41690489  0.25037136  1.0
  Th  Th1  1  0.75541141  0.58309511  0.74962864  1.0
  Th  Th2  1  0.41690489  0.24458859  0.75037136  1.0
  Th  Th3  1  0.58309511  0.75541141  0.24962864  1.0
  Al  Al4  1  0.17652862  0.64985393  0.49964144  1.0
  Al  Al5  1  0.64985393  0.17652862  0.99964144  1.0
  Al  Al6  1  0.00000000  0.50000000  0.00000000  1.0
  Al  Al7  1  0.82347138  0.35014607  0.50035856  1.0
  Al  Al8  1  0.35014607  0.82347138  0.00035856  1.0
  Al  Al9  1  0.50000000  0.00000000  0.50000000  1.0
  Pt  Pt10  1  0.13483581  0.86516419  0.25000000  1.0
  Pt  Pt11  1  0.34976067  0.52904150  0.92974123  1.0
  Pt  Pt12  1  0.69842496  0.85644126  0.93094372  1.0
  Pt  Pt13  1  0.69873876  0.08651838  0.24822503  1.0
  Pt  Pt14  1  0.85644126  0.69842496  0.43094372  1.0
  Pt  Pt15  1  0.97601779  0.81335269  0.07389936  1.0
  Pt  Pt16  1  0.30157504  0.14355874  0.06905628  1.0
  Pt  Pt17  1  0.65023933  0.47095850  0.07025877  1.0
  Pt  Pt18  1  0.91348162  0.30126124  0.25177497  1.0
  Pt  Pt19  1  0.08651838  0.69873876  0.74822503  1.0
  Pt  Pt20  1  0.81335269  0.97601779  0.57389936  1.0
  Pt  Pt21  1  0.52904150  0.34976067  0.42974123  1.0
  Pt  Pt22  1  0.14355874  0.30157504  0.56905628  1.0
  Pt  Pt23  1  0.30126124  0.91348162  0.75177497  1.0
  Pt  Pt24  1  0.02398221  0.18664731  0.92610064  1.0
  Pt  Pt25  1  0.86516419  0.13483581  0.75000000  1.0
  Pt  Pt26  1  0.47095850  0.65023933  0.57025877  1.0
  Pt  Pt27  1  0.18664731  0.02398221  0.42610064  1.0

Get direct link