TmHf(Ga3Rh)3

高熵材料 HEA

MP-ID: mp-3295492 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

TmHf(Ga3Rh)3

MP-ID

mp-3295492

Elements

Sites

Density

9.6134

g/cm³

Volume

443.45

Å³

Cell a

7.4160

Cell b

7.4119

Cell c

9.3106

α Angle

90.00

β Angle

90.00

γ Angle

119.94

Space Group

P2_1/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
13.78	6.4260	2.5	(1,0,-1,0)
13.80	6.4189	4.9	(1,-1,0,0)
16.76	5.2887	3.5	(1,0,-1,1)
16.77	5.2867	5.6	(0,1,-1,1)
23.61	3.7685	1.6	(1,-1,0,2)
25.85	3.4465	10.6	(1,1,-2,1)
25.86	3.4449	12.1	(2,-1,-1,1)
25.88	3.4432	11.5	(1,-2,1,1)
27.77	3.2130	1.9	(2,0,-2,0)
27.78	3.2112	2.0	(0,2,-2,0)
27.80	3.2095	11.0	(2,-2,0,0)
29.41	3.0373	12.9	(2,0,-2,1)
29.42	3.0357	12.3	(0,2,-2,1)
30.82	2.9014	22.9	(1,1,-2,2)
30.83	2.9004	21.3	(2,-1,-1,2)
30.84	2.8994	23.8	(1,-2,1,2)
32.03	2.7947	1.2	(1,0,-1,3)
32.03	2.7944	1.1	(0,1,-1,3)
33.90	2.6443	4.3	(2,0,-2,2)
33.91	2.6434	3.9	(0,2,-2,2)
33.93	2.6424	23.4	(2,-2,0,2)
37.01	2.4290	8.5	(2,1,-3,0)
37.02	2.4284	7.8	(1,2,-3,0)
37.04	2.4269	5.9	(3,-2,-1,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.67736

eV/atom

Energy/atom

-18.93922

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.9392

eV/atom

Volume/atom

15.84

Å³

c/a Ratio

1.2555

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Ga · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9911

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2403

J/mol·K

Ω Parameter

0.8754

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.389%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2962

smaller = more stable mixing

VEC

5.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.252

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7150

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmzs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295492

Reference Citation

The crystal structure and related material properties of TmHf(Ga3Rh)3 were obtained from the Materials Project database (MP-ID: mp-3295492, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_TmHf(Ga3Rh)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41601095
_cell_length_b   7.41191185
_cell_length_c   9.31056908
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.94483076
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmHf(Ga3Rh)3
_chemical_formula_sum   'Tm2 Hf2 Ga18 Rh6'
_cell_volume   443.45405651
_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  0.66839651  0.99619143  0.25000000  1.0
  Tm  Tm1  1  0.33160349  0.00380857  0.75000000  1.0
  Hf  Hf2  1  0.99646217  0.67101692  0.25000000  1.0
  Hf  Hf3  1  0.00353783  0.32898308  0.75000000  1.0
  Ga  Ga4  1  0.12615755  0.12611221  0.25000000  1.0
  Ga  Ga5  1  0.87384245  0.87388779  0.75000000  1.0
  Ga  Ga6  1  0.99932056  0.33734905  0.07889110  1.0
  Ga  Ga7  1  0.00067944  0.66265095  0.92110890  1.0
  Ga  Ga8  1  0.00067944  0.66265095  0.57889110  1.0
  Ga  Ga9  1  0.33106930  0.99757051  0.41799674  1.0
  Ga  Ga10  1  0.99932056  0.33734905  0.42110890  1.0
  Ga  Ga11  1  0.66893070  0.00242949  0.58200326  1.0
  Ga  Ga12  1  0.66893070  0.00242949  0.91799674  1.0
  Ga  Ga13  1  0.33106930  0.99757051  0.08200326  1.0
  Ga  Ga14  1  0.33088774  0.33367468  0.57181626  1.0
  Ga  Ga15  1  0.66911226  0.66632532  0.42818374  1.0
  Ga  Ga16  1  0.66911226  0.66632532  0.07181626  1.0
  Ga  Ga17  1  0.33088774  0.33367468  0.92818374  1.0
  Ga  Ga18  1  0.33331524  0.54534089  0.25000000  1.0
  Ga  Ga19  1  0.66668476  0.45465911  0.75000000  1.0
  Ga  Ga20  1  0.55194408  0.33974217  0.25000000  1.0
  Ga  Ga21  1  0.44805592  0.66025783  0.75000000  1.0
  Rh  Rh22  1  0.67111058  0.32751213  0.99923579  1.0
  Rh  Rh23  1  0.32888942  0.67248787  0.00076421  1.0
  Rh  Rh24  1  0.32888942  0.67248787  0.49923579  1.0
  Rh  Rh25  1  0.67111058  0.32751213  0.50076421  1.0
  Rh  Rh26  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh27  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link