ErHf(Ga3Rh)3

高熵材料 HEA

MP-ID: mp-3295086 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

ErHf(Ga3Rh)3

MP-ID

mp-3295086

Elements

Sites

Density

9.5830

g/cm³

Volume

444.28

Å³

Cell a

7.4221

Cell b

7.4169

Cell c

9.3136

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
13.77	6.4315	2.6	(1,0,-1,0)
13.79	6.4235	4.5	(1,-1,0,0)
16.75	5.2923	3.2	(1,0,-1,1)
16.76	5.2898	5.6	(0,1,-1,1)
23.60	3.7703	1.6	(1,-1,0,2)
25.83	3.4491	10.4	(1,1,-2,1)
25.84	3.4474	12.0	(2,-1,-1,1)
25.86	3.4454	11.3	(1,-2,1,1)
27.74	3.2158	1.9	(2,0,-2,0)
27.76	3.2135	2.0	(0,2,-2,0)
27.78	3.2118	11.0	(2,-2,0,0)
29.38	3.0397	12.6	(2,0,-2,1)
29.40	3.0378	12.2	(0,2,-2,1)
30.80	2.9032	22.8	(1,1,-2,2)
30.81	2.9022	21.2	(2,-1,-1,2)
30.82	2.9010	23.8	(1,-2,1,2)
32.01	2.7959	1.2	(1,0,-1,3)
32.02	2.7955	1.1	(0,1,-1,3)
33.88	2.6462	4.4	(2,0,-2,2)
33.89	2.6449	3.8	(0,2,-2,2)
33.91	2.6439	23.6	(2,-2,0,2)
36.98	2.4310	8.6	(2,1,-3,0)
36.99	2.4303	7.8	(1,2,-3,0)
37.01	2.4288	5.8	(3,-2,-1,0)

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Energy Properties

Formation Energy/atom

-0.67981

eV/atom

Energy/atom

-18.85627

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.8563

eV/atom

Volume/atom

15.87

Å³

c/a Ratio

1.2549

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

0.8744

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.389%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2976

smaller = more stable mixing

VEC

5.000

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)

aaahfmkc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295086

Reference Citation

The crystal structure and related material properties of ErHf(Ga3Rh)3 were obtained from the Materials Project database (MP-ID: mp-3295086, 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_ErHf(Ga3Rh)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42207013
_cell_length_b   7.41687295
_cell_length_c   9.31363465
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.94065924
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErHf(Ga3Rh)3
_chemical_formula_sum   'Er2 Hf2 Ga18 Rh6'
_cell_volume   444.27830015
_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
  Er  Er0  1  0.66842006  0.99589717  0.25000000  1.0
  Er  Er1  1  0.33157994  0.00410283  0.75000000  1.0
  Hf  Hf2  1  0.99634741  0.67122489  0.25000000  1.0
  Hf  Hf3  1  0.00365259  0.32877511  0.75000000  1.0
  Ga  Ga4  1  0.12663991  0.12660076  0.25000000  1.0
  Ga  Ga5  1  0.87336009  0.87339924  0.75000000  1.0
  Ga  Ga6  1  0.99952863  0.33769395  0.07869633  1.0
  Ga  Ga7  1  0.00047137  0.66230605  0.92130367  1.0
  Ga  Ga8  1  0.00047137  0.66230605  0.57869633  1.0
  Ga  Ga9  1  0.33078936  0.99763442  0.41780370  1.0
  Ga  Ga10  1  0.99952863  0.33769395  0.42130367  1.0
  Ga  Ga11  1  0.66921064  0.00236558  0.58219630  1.0
  Ga  Ga12  1  0.66921064  0.00236558  0.91780370  1.0
  Ga  Ga13  1  0.33078936  0.99763442  0.08219630  1.0
  Ga  Ga14  1  0.33094020  0.33398267  0.57113228  1.0
  Ga  Ga15  1  0.66905980  0.66601733  0.42886772  1.0
  Ga  Ga16  1  0.66905980  0.66601733  0.07113228  1.0
  Ga  Ga17  1  0.33094020  0.33398267  0.92886772  1.0
  Ga  Ga18  1  0.33332251  0.54485611  0.25000000  1.0
  Ga  Ga19  1  0.66667749  0.45514389  0.75000000  1.0
  Ga  Ga20  1  0.55225454  0.34037726  0.25000000  1.0
  Ga  Ga21  1  0.44774546  0.65962274  0.75000000  1.0
  Rh  Rh22  1  0.67104856  0.32745807  0.99915243  1.0
  Rh  Rh23  1  0.32895144  0.67254193  0.00084757  1.0
  Rh  Rh24  1  0.32895144  0.67254193  0.49915243  1.0
  Rh  Rh25  1  0.67104856  0.32745807  0.50084757  1.0
  Rh  Rh26  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh27  1  0.00000000  0.00000000  0.50000000  1.0

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