Th2SiP5Pd21

高熵材料 HEA

MP-ID: mp-3294892 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

Th2SiP5Pd21

MP-ID

mp-3294892

Elements

Sites

Density

10.5483

g/cm³

Volume

453.67

Å³

Cell a

8.6244

Cell b

8.6251

Cell c

8.6251

α Angle

59.99

β Angle

60.00

γ Angle

60.00

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

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
14.52	6.0994	8.3	(0,1,1)
14.52	6.0984	18.6	(1,1,0)
20.60	4.3126	6.8	(1,0,-1)
20.60	4.3126	2.3	(1,1,2)
20.60	4.3122	3.3	(2,1,1)
24.20	3.6780	1.8	(1,-1,-1)
24.20	3.6775	2.4	(2,1,0)
25.29	3.5211	2.5	(2,0,0)
32.83	2.7276	61.2	(1,-1,-2)
32.84	2.7274	30.9	(2,1,-1)
32.84	2.7274	30.9	(2,-1,1)
32.84	2.7273	59.8	(3,2,1)
36.07	2.4899	61.9	(2,-1,-1)
36.08	2.4897	90.4	(3,1,0)
36.08	2.4897	30.1	(1,-2,1)
38.34	2.3476	62.3	(1,-2,-2)
38.35	2.3474	100.0	(3,0,0)
38.35	2.3474	100.0	(0,3,0)
38.35	2.3473	48.0	(3,2,0)
38.35	2.3473	80.1	(3,0,2)
41.90	2.1563	25.6	(2,0,-2)
41.90	2.1563	76.8	(2,-2,0)
41.90	2.1561	27.1	(4,2,2)
41.90	2.1561	27.1	(0,2,-2)

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Energy Properties

Formation Energy/atom

-0.68544

eV/atom

Energy/atom

-24.23386

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.2339

eV/atom

Volume/atom

15.64

Å³

c/a Ratio

1.0001

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

Pd · 0.724

Element Family

4d-TM

Solute Fraction

0.276

Interstitial Fraction

0.207

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8373

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9617

J/mol·K

Ω Parameter

7.7824

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.009%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2313

smaller = more stable mixing

VEC

8.379

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.416

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6040

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmcq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294892

Reference Citation

The crystal structure and related material properties of Th2SiP5Pd21 were obtained from the Materials Project database (MP-ID: mp-3294892, 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_Th2SiP5Pd21
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.62436486
_cell_length_b   8.62509590
_cell_length_c   8.62509556
_cell_angle_alpha   59.99438924
_cell_angle_beta   60.00280825
_cell_angle_gamma   60.00280379
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2SiP5Pd21
_chemical_formula_sum   'Th2 Si1 P5 Pd21'
_cell_volume   453.66990415
_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  0.74937727  0.75062273  0.75062273  1.0
  Th  Th1  1  0.24937727  0.25062273  0.25062273  1.0
  Si  Si2  1  0.25560119  0.74439881  0.74439881  1.0
  P  P3  1  0.73909940  0.74147525  0.26090060  1.0
  P  P4  1  0.25852475  0.74147525  0.26090060  1.0
  P  P5  1  0.74047663  0.25952337  0.25952337  1.0
  P  P6  1  0.25852475  0.26090060  0.74147525  1.0
  P  P7  1  0.73909940  0.26090060  0.74147525  1.0
  Pd  Pd8  1  0.00549865  0.99450135  0.99450135  1.0
  Pd  Pd9  1  0.61389188  0.61458779  0.15762744  1.0
  Pd  Pd10  1  0.61389188  0.15762744  0.61458779  1.0
  Pd  Pd11  1  0.15506574  0.61542116  0.61542116  1.0
  Pd  Pd12  1  0.61409094  0.61542116  0.61542116  1.0
  Pd  Pd13  1  0.38457884  0.38590906  0.84493426  1.0
  Pd  Pd14  1  0.38457884  0.84493426  0.38590906  1.0
  Pd  Pd15  1  0.84237256  0.38610812  0.38610812  1.0
  Pd  Pd16  1  0.38541221  0.38610812  0.38610812  1.0
  Pd  Pd17  1  0.00014186  0.99985814  0.34381945  1.0
  Pd  Pd18  1  0.65618055  0.99985814  0.34381945  1.0
  Pd  Pd19  1  0.00200748  0.65312059  0.34286446  1.0
  Pd  Pd20  1  0.65618055  0.34381945  0.99985814  1.0
  Pd  Pd21  1  0.00014186  0.34381945  0.99985814  1.0
  Pd  Pd22  1  0.00200748  0.34286446  0.65312059  1.0
  Pd  Pd23  1  0.34831667  0.65168333  0.00338615  1.0
  Pd  Pd24  1  0.34831667  0.00338615  0.65168333  1.0
  Pd  Pd25  1  0.34687941  0.99799252  0.99799252  1.0
  Pd  Pd26  1  0.99661385  0.00338615  0.65168333  1.0
  Pd  Pd27  1  0.99661385  0.65168333  0.00338615  1.0
  Pd  Pd28  1  0.65713554  0.99799252  0.99799252  1.0

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