Tm3Hf(P3Rh4)2

高熵材料 HEA

MP-ID: mp-3293435 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

Tm3Hf(P3Rh4)2

MP-ID

mp-3293435

Elements

Sites

Density

10.1748

g/cm³

Volume

553.05

Å³

Cell a

3.9048

Cell b

11.0989

Cell c

12.7611

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

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
6.93	12.7611	3.6	(0,0,1)
10.56	8.3745	1.3	(0,1,1)
23.83	3.7339	3.6	(1,0,1)
25.06	3.5533	1.6	(0,3,1)
25.16	3.5390	3.2	(1,1,1)
26.77	3.3306	4.6	(1,0,2)
27.88	3.2005	18.8	(0,3,2)
27.97	3.1903	5.1	(0,0,4)
28.82	3.0979	2.5	(1,2,1)
31.09	2.8765	1.4	(1,0,3)
31.32	2.8557	2.3	(1,2,2)
32.06	2.7915	2.5	(0,3,3)
32.26	2.7747	2.2	(0,4,0)
33.04	2.7114	1.5	(0,4,1)
33.36	2.6856	1.7	(1,3,0)
34.12	2.6281	3.6	(1,3,1)
35.14	2.5538	3.8	(1,2,3)
35.16	2.5522	2.3	(0,0,5)
35.27	2.5445	3.7	(0,4,2)
36.11	2.4873	3.5	(0,1,5)
36.29	2.4753	100.0	(1,3,2)
36.37	2.4705	44.7	(1,0,4)
37.22	2.4160	6.0	(0,3,4)
37.29	2.4115	11.7	(1,1,4)

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Energy Properties

Formation Energy/atom

-1.26347

eV/atom

Energy/atom

-23.35329

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.3533

eV/atom

Volume/atom

15.36

Å³

c/a Ratio

3.2681

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0133

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.444

Element Family

4d-TM

Solute Fraction

0.556

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1858

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8589

J/mol·K

Ω Parameter

17.3295

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.773%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4090

smaller = more stable mixing

VEC

8.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.877

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjyp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293435

Reference Citation

The crystal structure and related material properties of Tm3Hf(P3Rh4)2 were obtained from the Materials Project database (MP-ID: mp-3293435, 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_Tm3Hf(P3Rh4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90477299
_cell_length_b   11.09890490
_cell_length_c   12.76104816
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm3Hf(P3Rh4)2
_chemical_formula_sum   'Tm6 Hf2 P12 Rh16'
_cell_volume   553.04729030
_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
  Tm  Tm0  1  0.00000000  0.50000000  0.52374582  1.0
  Tm  Tm1  1  0.50000000  0.00000000  0.47625418  1.0
  Tm  Tm2  1  0.50000000  0.82060559  0.20213034  1.0
  Tm  Tm3  1  0.50000000  0.17939441  0.20213034  1.0
  Tm  Tm4  1  0.00000000  0.67939441  0.79786966  1.0
  Tm  Tm5  1  0.00000000  0.32060559  0.79786966  1.0
  Hf  Hf6  1  0.50000000  0.50000000  0.15900718  1.0
  Hf  Hf7  1  0.00000000  0.00000000  0.84099282  1.0
  P  P8  1  0.50000000  0.50000000  0.87638708  1.0
  P  P9  1  0.00000000  0.00000000  0.12361292  1.0
  P  P10  1  0.50000000  0.50000000  0.36130981  1.0
  P  P11  1  0.00000000  0.00000000  0.63869019  1.0
  P  P12  1  0.50000000  0.31450069  0.61751771  1.0
  P  P13  1  0.50000000  0.68549931  0.61751771  1.0
  P  P14  1  0.00000000  0.18549931  0.38248229  1.0
  P  P15  1  0.00000000  0.81450069  0.38248229  1.0
  P  P16  1  0.50000000  0.84111779  0.88700907  1.0
  P  P17  1  0.50000000  0.15888221  0.88700907  1.0
  P  P18  1  0.00000000  0.65888221  0.11299093  1.0
  P  P19  1  0.00000000  0.34111779  0.11299093  1.0
  Rh  Rh20  1  0.50000000  0.50000000  0.69877661  1.0
  Rh  Rh21  1  0.00000000  0.00000000  0.30122339  1.0
  Rh  Rh22  1  0.00000000  0.50000000  0.98853872  1.0
  Rh  Rh23  1  0.50000000  0.00000000  0.01146128  1.0
  Rh  Rh24  1  0.50000000  0.33173944  0.98636882  1.0
  Rh  Rh25  1  0.50000000  0.66826056  0.98636882  1.0
  Rh  Rh26  1  0.00000000  0.16826056  0.01363118  1.0
  Rh  Rh27  1  0.00000000  0.83173944  0.01363118  1.0
  Rh  Rh28  1  0.50000000  0.29403222  0.43309330  1.0
  Rh  Rh29  1  0.50000000  0.70596778  0.43309330  1.0
  Rh  Rh30  1  0.00000000  0.20596778  0.56690670  1.0
  Rh  Rh31  1  0.00000000  0.79403222  0.56690670  1.0
  Rh  Rh32  1  0.50000000  0.87271025  0.70617282  1.0
  Rh  Rh33  1  0.50000000  0.12728975  0.70617282  1.0
  Rh  Rh34  1  0.00000000  0.62728975  0.29382718  1.0
  Rh  Rh35  1  0.00000000  0.37271025  0.29382718  1.0

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