PrY(Tc2P)4

高熵材料 HEA

MP-ID: mp-3293826 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

PrY(Tc2P)4

MP-ID

mp-3293826

Elements

Sites

Density

8.7111

g/cm³

Volume

216.87

Å³

Cell a

7.4114

Cell b

7.4114

Cell c

3.9484

α Angle

90.00

β Angle

90.00

γ Angle

89.44

Space Group

Cmmm

Point Group

mmm

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
11.94	7.4111	3.7	(1,0,0)
16.84	5.2660	11.3	(1,1,0)
17.00	5.2152	12.1	(1,-1,0)
24.02	3.7055	12.4	(2,0,0)
25.56	3.4847	4.0	(1,0,1)
26.79	3.3273	5.5	(2,1,0)
28.25	3.1591	8.6	(1,1,1)
28.35	3.1480	24.8	(1,-1,1)
33.16	2.7020	1.2	(2,0,1)
34.05	2.6330	2.1	(2,2,0)
34.39	2.6076	2.8	(2,-2,0)
35.28	2.5443	100.0	(2,1,1)
35.44	2.5328	99.0	(2,-1,1)
38.29	2.3504	47.8	(3,1,0)
38.53	2.3368	43.3	(3,-1,0)
41.21	2.1906	56.0	(2,2,1)
41.50	2.1759	45.3	(2,-2,1)
43.20	2.0942	2.1	(3,0,1)
43.85	2.0647	5.4	(3,2,0)
44.26	2.0463	10.2	(3,-2,0)
44.88	2.0197	31.2	(3,1,1)
45.08	2.0110	46.2	(3,-1,1)
45.97	1.9742	58.6	(0,0,2)
49.18	1.8528	1.5	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.76205

eV/atom

Energy/atom

-21.72227

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.7223

eV/atom

Volume/atom

15.49

Å³

c/a Ratio

0.5328

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0032

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

2.2727

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.635%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3146

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.536

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfknq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293826

Reference Citation

The crystal structure and related material properties of PrY(Tc2P)4 were obtained from the Materials Project database (MP-ID: mp-3293826, 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

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Raw CIF Data

# generated using pymatgen
data_PrY(Tc2P)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41142865
_cell_length_b   7.41142865
_cell_length_c   3.94842633
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.44462574
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrY(Tc2P)4
_chemical_formula_sum   'Pr1 Y1 Tc8 P4'
_cell_volume   216.87400531
_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
  Pr  Pr0  1  0.50000000  0.50000000  0.50000000  1.0
  Y  Y1  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc2  1  0.66160865  0.92008446  0.50000000  1.0
  Tc  Tc3  1  0.33839135  0.07991554  0.50000000  1.0
  Tc  Tc4  1  0.15753098  0.58372632  0.00000000  1.0
  Tc  Tc5  1  0.84246902  0.41627368  0.00000000  1.0
  Tc  Tc6  1  0.92008446  0.66160865  0.50000000  1.0
  Tc  Tc7  1  0.07991554  0.33839135  0.50000000  1.0
  Tc  Tc8  1  0.58372632  0.15753098  0.00000000  1.0
  Tc  Tc9  1  0.41627368  0.84246902  0.00000000  1.0
  P  P10  1  0.79110503  0.20889497  0.50000000  1.0
  P  P11  1  0.20889497  0.79110503  0.50000000  1.0
  P  P12  1  0.28392218  0.28392218  0.00000000  1.0
  P  P13  1  0.71607782  0.71607782  0.00000000  1.0

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