Ce3Dy(GaIr)4

高熵材料 HEA

MP-ID: mp-3293960 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ce3Dy(GaIr)4

MP-ID

mp-3293960

Elements

Sites

Density

11.6955

g/cm³

Volume

231.52

Å³

Cell a

4.3478

Cell b

6.8216

Cell c

7.8066

α Angle

90.67

β Angle

90.00

γ Angle

90.00

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
22.78	3.9030	1.4	(0,0,2)
23.42	3.7983	1.5	(1,0,1)
26.13	3.4106	9.1	(0,2,0)
26.17	3.4048	24.9	(0,1,-2)
26.44	3.3708	23.1	(0,1,2)
26.80	3.3265	27.4	(1,1,-1)
26.93	3.3106	33.6	(1,1,1)
28.44	3.1387	2.5	(0,2,-1)
28.69	3.1120	2.4	(0,2,1)
33.39	2.6834	18.0	(1,2,0)
33.43	2.6806	39.6	(1,1,-2)
33.64	2.6640	35.4	(1,1,2)
34.73	2.5831	13.1	(0,2,-2)
35.14	2.5535	15.1	(0,2,2)
35.27	2.5449	100.0	(1,2,-1)
35.47	2.5306	93.2	(1,2,1)
36.83	2.4406	12.1	(0,1,-3)
37.12	2.4218	13.5	(0,1,3)
40.40	2.2327	84.3	(1,0,3)
41.23	2.1898	9.5	(0,3,-1)
41.49	2.1762	9.5	(0,3,1)
41.54	2.1739	80.4	(2,0,0)
42.48	2.1282	19.9	(1,1,-3)
42.74	2.1157	19.4	(1,1,3)

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Energy Properties

Formation Energy/atom

-0.94663

eV/atom

Energy/atom

-32.58931

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.5893

eV/atom

Volume/atom

19.29

Å³

c/a Ratio

1.7955

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0622

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.5721

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.752%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4363

smaller = more stable mixing

VEC

5.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.558

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfksu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293960

Reference Citation

The crystal structure and related material properties of Ce3Dy(GaIr)4 were obtained from the Materials Project database (MP-ID: mp-3293960, 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_Ce3Dy(GaIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34774896
_cell_length_b   6.82157846
_cell_length_c   7.80657615
_cell_angle_alpha   90.66582762
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3Dy(GaIr)4
_chemical_formula_sum   'Ce3 Dy1 Ga4 Ir4'
_cell_volume   231.51578849
_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
  Ce  Ce0  1  0.75000000  0.46826970  0.81730586  1.0
  Ce  Ce1  1  0.75000000  0.96734017  0.68775495  1.0
  Ce  Ce2  1  0.25000000  0.03361895  0.31166556  1.0
  Dy  Dy3  1  0.25000000  0.53224665  0.18977969  1.0
  Ga  Ga4  1  0.25000000  0.64547043  0.56218854  1.0
  Ga  Ga5  1  0.75000000  0.35840172  0.43127393  1.0
  Ga  Ga6  1  0.75000000  0.84657969  0.06857410  1.0
  Ga  Ga7  1  0.25000000  0.14945045  0.93598056  1.0
  Ir  Ir8  1  0.25000000  0.76129522  0.88231217  1.0
  Ir  Ir9  1  0.75000000  0.23449195  0.11144581  1.0
  Ir  Ir10  1  0.75000000  0.74160143  0.38859632  1.0
  Ir  Ir11  1  0.25000000  0.26123463  0.61312352  1.0

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