Th2P(IrPt3)2

高熵材料 HEA

MP-ID: mp-3251461 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Th2P(IrPt3)2

MP-ID

mp-3251461

Elements

Sites

Density

17.0296

g/cm³

Volume

199.89

Å³

Cell a

9.0957

Cell b

9.0957

Cell c

4.2705

α Angle

90.00

β Angle

90.00

γ Angle

145.54

Space Group

Amm2

Point Group

mm2

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
10.18	8.6876	10.0	(1,-1,0)
17.23	5.1461	6.6	(1,0,0)
22.54	3.9449	2.1	(2,-1,0)
27.13	3.2863	5.5	(1,0,1)
29.33	3.0453	8.1	(2,-2,1)
30.61	2.9203	9.7	(3,-2,0)
30.86	2.8977	20.6	(2,-1,1)
33.26	2.6939	16.7	(1,1,0)
34.87	2.5731	3.2	(2,0,0)
37.30	2.4106	100.0	(3,-2,1)
37.53	2.3968	11.8	(3,-3,1)
39.36	2.2894	10.9	(3,-1,0)
39.36	2.2894	10.9	(1,-3,0)
39.55	2.2785	29.7	(1,1,1)
39.99	2.2544	4.7	(4,-3,0)
40.95	2.2039	9.7	(2,0,1)
41.58	2.1719	13.5	(4,-4,0)
42.33	2.1353	36.9	(0,0,2)
44.92	2.0177	13.7	(3,-1,1)
45.50	1.9937	1.8	(4,-3,1)
45.50	1.9937	1.8	(3,-4,1)
46.01	1.9724	2.6	(4,-2,0)
46.02	1.9722	1.1	(1,0,2)
46.93	1.9359	4.3	(4,-4,1)

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Energy Properties

Formation Energy/atom

-1.00251

eV/atom

Energy/atom

-52.78411

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-52.7841

eV/atom

Volume/atom

18.17

Å³

c/a Ratio

0.4695

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

Pt · 0.545

Element Family

5d-TM

Solute Fraction

0.455

Interstitial Fraction

0.091

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1685

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7151

J/mol·K

Ω Parameter

3.0580

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.343%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3690

smaller = more stable mixing

VEC

7.909

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.432

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8429

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczwf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251461

Reference Citation

The crystal structure and related material properties of Th2P(IrPt3)2 were obtained from the Materials Project database (MP-ID: mp-3251461, 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_Th2P(IrPt3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.09571493
_cell_length_b   9.09571450
_cell_length_c   4.27053067
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.54405566
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2P(IrPt3)2
_chemical_formula_sum   'Th2 P1 Ir2 Pt6'
_cell_volume   199.89284657
_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  0.61389424  0.36613346  0.50000000  1.0
  Th  Th1  1  0.36613346  0.61389424  0.50000000  1.0
  P  P2  1  0.22712215  0.22712215  0.00000000  1.0
  Ir  Ir3  1  0.11823176  0.89853145  0.00000000  1.0
  Ir  Ir4  1  0.89853145  0.11823176  0.00000000  1.0
  Pt  Pt5  1  0.48607748  0.97967276  0.00000000  1.0
  Pt  Pt6  1  0.97967276  0.48607748  0.00000000  1.0
  Pt  Pt7  1  0.18837125  0.79192140  0.50000000  1.0
  Pt  Pt8  1  0.79192140  0.18837125  0.50000000  1.0
  Pt  Pt9  1  0.00285365  0.00285365  0.50000000  1.0
  Pt  Pt10  1  0.64078940  0.64078940  0.00000000  1.0

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