PrTh(SiTc2)4

高熵材料 HEA

MP-ID: mp-3293775 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

PrTh(SiTc2)4

MP-ID

mp-3293775

Elements

Sites

Density

9.0691

g/cm³

Volume

464.81

Å³

Cell a

4.1696

Cell b

7.1474

Cell c

15.5967

α Angle

90.24

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

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
5.67	15.5966	21.2	(0,0,1)
12.38	7.1474	5.9	(0,1,0)
13.61	6.5078	21.1	(0,1,-1)
13.65	6.4874	6.3	(0,1,1)
17.06	5.1989	1.4	(0,0,3)
21.09	4.2126	4.1	(0,1,-3)
21.31	4.1696	2.4	(1,0,0)
22.07	4.0282	24.2	(1,0,1)
22.81	3.8991	17.8	(0,0,4)
24.72	3.6016	16.7	(1,1,0)
24.92	3.5737	9.3	(0,2,0)
25.37	3.5108	8.9	(1,1,-1)
25.39	3.5076	25.7	(1,1,1)
25.55	3.4866	9.6	(0,2,-1)
25.60	3.4803	12.4	(0,2,1)
25.99	3.4289	6.5	(0,1,-4)
27.25	3.2723	4.2	(1,1,-2)
27.30	3.2671	15.0	(1,1,2)
27.42	3.2527	4.0	(1,0,3)
27.50	3.2437	1.9	(0,2,2)
30.22	2.9577	1.4	(1,1,3)
30.29	2.9507	15.2	(0,2,-3)
30.41	2.9393	11.3	(0,2,3)
31.24	2.8633	13.5	(0,1,-5)

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Energy Properties

Formation Energy/atom

-0.59532

eV/atom

Energy/atom

-25.28758

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.2876

eV/atom

Volume/atom

16.60

Å³

c/a Ratio

3.7406

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0050

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

Tc · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.874%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2418

smaller = more stable mixing

VEC

4.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfklr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293775

Reference Citation

The crystal structure and related material properties of PrTh(SiTc2)4 were obtained from the Materials Project database (MP-ID: mp-3293775, 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_PrTh(SiTc2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16962464
_cell_length_b   7.14742862
_cell_length_c   15.59668714
_cell_angle_alpha   90.23742559
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrTh(SiTc2)4
_chemical_formula_sum   'Pr2 Th2 Si8 Tc16'
_cell_volume   464.80995314
_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
  Pr  Pr0  1  0.00000000  0.58808359  0.11638232  1.0
  Pr  Pr1  1  0.00000000  0.41191641  0.88361768  1.0
  Th  Th2  1  0.50000000  0.09107016  0.38260719  1.0
  Th  Th3  1  0.50000000  0.90892984  0.61739281  1.0
  Si  Si4  1  0.00000000  0.82334736  0.47278745  1.0
  Si  Si5  1  0.00000000  0.17665264  0.52721255  1.0
  Si  Si6  1  0.50000000  0.32067873  0.02725533  1.0
  Si  Si7  1  0.50000000  0.67932127  0.97274467  1.0
  Si  Si8  1  0.00000000  0.31144648  0.27303060  1.0
  Si  Si9  1  0.00000000  0.68855352  0.72696940  1.0
  Si  Si10  1  0.50000000  0.80645769  0.22541460  1.0
  Si  Si11  1  0.50000000  0.19354231  0.77458540  1.0
  Tc  Tc12  1  0.00000000  0.13674673  0.05261435  1.0
  Tc  Tc13  1  0.00000000  0.86325327  0.94738565  1.0
  Tc  Tc14  1  0.50000000  0.63941349  0.44848694  1.0
  Tc  Tc15  1  0.50000000  0.36058651  0.55151306  1.0
  Tc  Tc16  1  0.00000000  0.73535665  0.31957152  1.0
  Tc  Tc17  1  0.00000000  0.26464335  0.68042848  1.0
  Tc  Tc18  1  0.50000000  0.23232325  0.18117808  1.0
  Tc  Tc19  1  0.50000000  0.76767675  0.81882192  1.0
  Tc  Tc20  1  0.00000000  0.43361813  0.42086303  1.0
  Tc  Tc21  1  0.00000000  0.56638187  0.57913697  1.0
  Tc  Tc22  1  0.50000000  0.93881298  0.07950564  1.0
  Tc  Tc23  1  0.50000000  0.06118702  0.92049436  1.0
  Tc  Tc24  1  0.00000000  0.00212846  0.20638609  1.0
  Tc  Tc25  1  0.00000000  0.99787154  0.79361391  1.0
  Tc  Tc26  1  0.50000000  0.50143315  0.29420675  1.0
  Tc  Tc27  1  0.50000000  0.49856685  0.70579325  1.0

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