CaAcGaIr2

高熵材料 HEA

MP-ID: mp-3251290 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

CaAcGaIr2

MP-ID

mp-3251290

Elements

Sites

Density

10.7836

g/cm³

Volume

111.06

Å³

Cell a

5.8100

Cell b

5.8100

Cell c

5.8100

α Angle

138.33

β Angle

119.08

γ Angle

76.52

Space Group

Imm2

Point Group

mm2

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
17.92	4.9487	29.9	(1,0,0)
19.46	4.5620	32.5	(1,1,-1)
23.63	3.7648	21.4	(0,1,0)
23.63	3.7648	21.4	(1,0,-1)
26.34	3.3833	12.4	(1,-1,0)
32.96	2.7175	50.6	(1,1,0)
33.15	2.7024	20.5	(2,1,-1)
36.31	2.4743	51.9	(2,0,0)
36.69	2.4496	26.2	(1,2,-1)
36.69	2.4496	26.2	(2,1,-2)
38.82	2.3197	100.0	(1,-2,1)
39.51	2.2810	22.2	(2,2,-2)
43.81	2.0665	28.9	(1,-1,-1)
47.36	1.9195	2.8	(2,-1,1)
47.69	1.9069	4.0	(1,-2,0)
47.69	1.9069	1.3	(1,0,-2)
48.11	1.8913	1.5	(2,2,-1)
48.11	1.8913	4.5	(3,1,-2)
48.33	1.8833	2.6	(2,1,0)
48.33	1.8833	7.8	(0,3,-2)
48.35	1.8824	6.3	(0,2,0)
50.62	1.8034	6.5	(3,1,-1)
51.53	1.7735	4.5	(2,-2,1)
52.50	1.7431	3.0	(3,2,-2)

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Energy Properties

Formation Energy/atom

-0.71114

eV/atom

Energy/atom

-39.07859

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.0786

eV/atom

Volume/atom

22.21

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Ir · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

1.0414

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.502%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5206

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.483

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczpq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251290

Reference Citation

The crystal structure and related material properties of CaAcGaIr2 were obtained from the Materials Project database (MP-ID: mp-3251290, 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

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Raw CIF Data

# generated using pymatgen
data_CaAcGaIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81002320
_cell_length_b   5.81002380
_cell_length_c   5.81002303
_cell_angle_alpha   138.32961199
_cell_angle_beta   119.08366952
_cell_angle_gamma   76.52221888
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAcGaIr2
_chemical_formula_sum   'Ca1 Ac1 Ga1 Ir2'
_cell_volume   111.06138436
_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
  Ca  Ca0  1  0.30063690  0.80063690  0.50000000  1.0
  Ac  Ac1  1  0.69669089  0.19669189  0.50000000  1.0
  Ga  Ga2  1  0.00310771  0.00310771  1.00000000  1.0
  Ir  Ir3  1  0.74108905  0.49978175  0.24130830  1.0
  Ir  Ir4  1  0.25847345  0.49978175  0.75869170  1.0

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