ErZr3(Ga3Rh)6

高熵材料 HEA

MP-ID: mp-3296160 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

ErZr3(Ga3Rh)6

MP-ID

mp-3296160

Elements

Sites

Density

8.6744

g/cm³

Volume

442.85

Å³

Cell a

7.4133

Cell b

7.4114

Cell c

9.3029

α Angle

90.00

β Angle

90.00

γ Angle

119.95

Space Group

Point Group

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
9.51	9.3029	2.5	(0,0,0,1)
13.79	6.4231	1.6	(1,0,-1,0)
13.79	6.4214	1.6	(0,1,-1,0)
13.80	6.4178	1.6	(1,-1,0,0)
16.77	5.2856	1.2	(1,0,-1,1)
16.78	5.2847	2.2	(0,1,-1,1)
16.78	5.2827	2.1	(1,-1,0,1)
19.08	4.6514	12.1	(0,0,0,2)
23.62	3.7673	1.7	(1,0,-1,2)
23.62	3.7663	1.1	(1,-1,0,2)
23.99	3.7087	4.6	(1,1,-2,0)
24.01	3.7066	4.6	(2,-1,-1,0)
24.01	3.7057	4.9	(1,-2,1,0)
25.86	3.4451	1.3	(1,1,-2,1)
25.87	3.4434	1.8	(2,-1,-1,1)
25.88	3.4426	1.8	(1,-2,1,1)
27.79	3.2107	2.9	(0,2,-2,0)
27.80	3.2089	7.7	(2,-2,0,0)
29.42	3.0357	12.4	(2,0,-2,1)
29.43	3.0350	8.0	(0,2,-2,1)
30.84	2.8998	19.6	(1,1,-2,2)
30.85	2.8988	18.3	(2,-1,-1,2)
30.85	2.8984	18.5	(1,-2,1,2)
33.92	2.6428	1.8	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.69798

eV/atom

Energy/atom

-16.87520

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.8752

eV/atom

Volume/atom

15.82

Å³

c/a Ratio

1.2549

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0026

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

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

0.9725

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0850

J/mol·K

Ω Parameter

0.5697

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.523%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2877

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.716

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnzk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296160

Reference Citation

The crystal structure and related material properties of ErZr3(Ga3Rh)6 were obtained from the Materials Project database (MP-ID: mp-3296160, 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_ErZr3(Ga3Rh)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41327918
_cell_length_b   7.41135422
_cell_length_c   9.30288659
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.95418233
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErZr3(Ga3Rh)6
_chemical_formula_sum   'Er1 Zr3 Ga18 Rh6'
_cell_volume   442.84995878
_cell_formula_units_Z   1
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  0.33083662  0.00408176  0.75000000  1.0
  Zr  Zr1  1  0.99598247  0.67034371  0.25000000  1.0
  Zr  Zr2  1  0.00533933  0.33168189  0.75000000  1.0
  Zr  Zr3  1  0.66882778  0.99564215  0.25000000  1.0
  Ga  Ga4  1  0.12327670  0.12483457  0.25000000  1.0
  Ga  Ga5  1  0.87238373  0.87414730  0.75000000  1.0
  Ga  Ga6  1  0.99727867  0.33381311  0.08031329  1.0
  Ga  Ga7  1  0.00012727  0.66363961  0.92244160  1.0
  Ga  Ga8  1  0.00012727  0.66363961  0.57755840  1.0
  Ga  Ga9  1  0.33395846  0.99809468  0.41627672  1.0
  Ga  Ga10  1  0.99727867  0.33381311  0.41968671  1.0
  Ga  Ga11  1  0.66875864  0.00208376  0.57804653  1.0
  Ga  Ga12  1  0.66875864  0.00208376  0.92195347  1.0
  Ga  Ga13  1  0.33395846  0.99809468  0.08372328  1.0
  Ga  Ga14  1  0.33241035  0.33446148  0.57050352  1.0
  Ga  Ga15  1  0.66755486  0.66771309  0.42539072  1.0
  Ga  Ga16  1  0.66755486  0.66771309  0.07460928  1.0
  Ga  Ga17  1  0.33241035  0.33446148  0.92949648  1.0
  Ga  Ga18  1  0.33485907  0.54920132  0.25000000  1.0
  Ga  Ga19  1  0.66699247  0.45400584  0.75000000  1.0
  Ga  Ga20  1  0.55166337  0.33647117  0.25000000  1.0
  Ga  Ga21  1  0.45027710  0.66153795  0.75000000  1.0
  Rh  Rh22  1  0.67181677  0.32785674  0.00083103  1.0
  Rh  Rh23  1  0.32845880  0.67241352  0.00160572  1.0
  Rh  Rh24  1  0.32845880  0.67241352  0.49839428  1.0
  Rh  Rh25  1  0.67181677  0.32785674  0.49916897  1.0
  Rh  Rh26  1  0.99941735  0.99894968  0.00128528  1.0
  Rh  Rh27  1  0.99941735  0.99894968  0.49871472  1.0

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