Pr4TmRu2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295132 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Pr4TmRu2

MP-ID

mp-3295132

Elements

Sites

Density

7.9125

g/cm³

Volume

392.32

Å³

Cell a

6.6474

Cell b

7.2311

Cell c

8.8509

α Angle

95.34

β Angle

112.06

γ Angle

90.00

Space Group

C2/c

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
10.84	8.1618	12.9	(0,0,1)
14.39	6.1565	10.9	(1,0,-1)
19.33	4.5926	18.3	(1,1,0)
24.75	3.5973	3.5	(0,2,0)
25.33	3.5168	2.5	(1,-1,-2)
26.05	3.4209	1.1	(0,2,-1)
26.82	3.3237	4.0	(2,0,-1)
28.09	3.1762	15.1	(0,2,1)
28.26	3.1585	36.1	(1,2,-1)
29.01	3.0782	1.5	(2,0,-2)
29.22	3.0560	8.1	(1,2,0)
29.22	3.0560	8.1	(1,-2,-1)
29.61	3.0173	74.2	(2,1,-1)
30.51	2.9304	100.0	(1,0,-3)
31.17	2.8696	35.1	(2,1,-2)
31.43	2.8464	33.0	(1,2,-2)
31.46	2.8438	32.6	(0,2,-2)
31.92	2.8035	27.4	(1,1,-3)
32.06	2.7921	39.7	(2,-1,-2)
32.92	2.7206	12.3	(0,0,3)
34.01	2.6358	41.1	(1,2,1)
34.06	2.6323	44.4	(1,-1,-3)
34.81	2.5771	29.7	(2,0,-3)
34.86	2.5735	34.1	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.24204

eV/atom

Energy/atom

-29.32575

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.3258

eV/atom

Volume/atom

28.02

Å³

c/a Ratio

1.3315

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0028

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

Pr · 0.571

Element Family

Lanthanide

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.250%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4743

smaller = more stable mixing

VEC

5.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmlw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295132

Reference Citation

The crystal structure and related material properties of Pr4TmRu2 were obtained from the Materials Project database (MP-ID: mp-3295132, 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_Pr4TmRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64736656
_cell_length_b   7.23110592
_cell_length_c   8.85091782
_cell_angle_alpha   95.33662024
_cell_angle_beta   112.05636555
_cell_angle_gamma   89.99999705
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr4TmRu2
_chemical_formula_sum   'Pr8 Tm2 Ru4'
_cell_volume   392.31762807
_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  0.79413195  0.08824732  0.81860128  1.0
  Pr  Pr1  1  0.97553067  0.41175268  0.18139872  1.0
  Pr  Pr2  1  0.20586805  0.91175268  0.18139872  1.0
  Pr  Pr3  1  0.02446933  0.58824732  0.81860128  1.0
  Pr  Pr4  1  0.21062328  0.18856487  0.57366536  1.0
  Pr  Pr5  1  0.63695793  0.31143513  0.42633464  1.0
  Pr  Pr6  1  0.78937672  0.81143513  0.42633464  1.0
  Pr  Pr7  1  0.36304207  0.68856487  0.57366536  1.0
  Tm  Tm8  1  0.43404639  0.25000000  0.00000000  1.0
  Tm  Tm9  1  0.56595361  0.75000000  1.00000000  1.0
  Ru  Ru10  1  0.60449587  0.43106861  0.78884246  1.0
  Ru  Ru11  1  0.81565241  0.06893139  0.21115754  1.0
  Ru  Ru12  1  0.39550413  0.56893139  0.21115754  1.0
  Ru  Ru13  1  0.18434759  0.93106861  0.78884246  1.0

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