PrTmZn4Ru

高熵材料 HEA

MP-ID: mp-3295801 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

PrTmZn4Ru

MP-ID

mp-3295801

Elements

Sites

Density

8.7324

g/cm³

Volume

255.78

Å³

Cell a

6.9590

Cell b

6.9590

Cell c

5.2817

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

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
18.03	4.9208	13.4	(1,1,0)
21.12	4.2072	2.7	(1,0,1)
24.73	3.6004	4.5	(1,1,1)
25.60	3.4795	33.7	(2,0,0)
30.77	2.9057	18.4	(2,0,1)
33.42	2.6813	70.6	(2,1,1)
33.95	2.6409	2.3	(0,0,2)
36.39	2.4691	6.0	(1,0,2)
36.52	2.4604	92.4	(2,2,0)
38.70	2.3269	100.0	(1,1,2)
40.44	2.2303	1.1	(2,2,1)
41.01	2.2006	23.1	(3,1,0)
42.57	2.1239	60.9	(3,0,1)
43.00	2.1036	36.2	(2,0,2)
51.94	1.7606	2.3	(0,0,3)
52.51	1.7428	1.7	(3,0,2)
52.61	1.7398	17.7	(4,0,0)
54.26	1.6906	39.2	(3,1,2)
55.43	1.6577	1.9	(1,1,3)
55.62	1.6524	1.4	(4,0,1)
56.07	1.6403	1.1	(3,3,0)
57.31	1.6077	6.4	(4,1,1)
58.78	1.5709	2.8	(2,0,3)
58.96	1.5665	1.7	(3,3,1)

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Energy Properties

Formation Energy/atom

-0.45756

eV/atom

Energy/atom

-18.39926

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.3993

eV/atom

Volume/atom

18.27

Å³

c/a Ratio

0.7590

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

Zn · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

10.0069

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.239%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3192

smaller = more stable mixing

VEC

10.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.151

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnlp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295801

Reference Citation

The crystal structure and related material properties of PrTmZn4Ru were obtained from the Materials Project database (MP-ID: mp-3295801, 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_PrTmZn4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95899578
_cell_length_b   6.95899578
_cell_length_c   5.28171760
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrTmZn4Ru
_chemical_formula_sum   'Pr2 Tm2 Zn8 Ru2'
_cell_volume   255.78102480
_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  0.50000000  0.77495018  1.0
  Pr  Pr1  1  0.50000000  0.00000000  0.22504982  1.0
  Tm  Tm2  1  0.00000000  0.00000000  0.00000000  1.0
  Tm  Tm3  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn4  1  0.18720363  0.68720363  0.29243996  1.0
  Zn  Zn5  1  0.81279637  0.68720363  0.29243996  1.0
  Zn  Zn6  1  0.81279637  0.31279637  0.29243996  1.0
  Zn  Zn7  1  0.31279637  0.18720363  0.70756004  1.0
  Zn  Zn8  1  0.18720363  0.31279637  0.29243996  1.0
  Zn  Zn9  1  0.68720363  0.18720363  0.70756004  1.0
  Zn  Zn10  1  0.68720363  0.81279637  0.70756004  1.0
  Zn  Zn11  1  0.31279637  0.81279637  0.70756004  1.0
  Ru  Ru12  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru13  1  0.00000000  0.00000000  0.50000000  1.0

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