Ca4HfIr7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293703 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Ca4HfIr7

MP-ID

mp-3293703

Elements

Sites

Density

12.6391

g/cm³

Volume

221.29

Å³

Cell a

5.5028

Cell b

5.5028

Cell c

8.4384

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
18.62	4.7655	75.4	(1,0,-1,0)
21.06	4.2192	48.8	(0,0,0,2)
21.41	4.1496	56.9	(1,0,-1,1)
28.25	3.1590	7.0	(1,-1,0,2)
28.25	3.1590	3.5	(1,0,-1,2)
32.54	2.7514	2.1	(1,1,-2,0)
32.54	2.7514	1.0	(2,-1,-1,0)
37.11	2.4223	40.9	(1,0,-1,3)
37.75	2.3828	2.1	(0,2,-2,0)
37.75	2.3828	4.1	(2,0,-2,0)
39.08	2.3047	66.9	(1,1,-2,2)
39.08	2.3047	33.4	(2,-1,-1,2)
39.29	2.2931	50.0	(0,2,-2,1)
39.29	2.2931	100.0	(2,0,-2,1)
42.87	2.1096	39.3	(0,0,0,4)
43.62	2.0748	26.7	(0,2,-2,2)
43.62	2.0748	53.4	(2,0,-2,2)
47.11	1.9291	22.1	(1,0,-1,4)
50.18	1.8181	16.5	(0,2,-2,3)
50.18	1.8181	33.0	(2,0,-2,3)
50.68	1.8012	11.6	(2,-3,1,0)
50.68	1.8012	11.6	(3,-1,-2,0)
51.91	1.7615	3.4	(2,1,-3,1)
51.91	1.7615	1.7	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

-0.64170

eV/atom

Energy/atom

-37.29337

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.2934

eV/atom

Volume/atom

18.44

Å³

c/a Ratio

1.5335

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0032

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

Ir · 0.583

Element Family

5d-TM

Solute Fraction

0.417

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8877

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3803

J/mol·K

Ω Parameter

0.4667

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.754%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5673

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.449

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8080

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkix

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293703

Reference Citation

The crystal structure and related material properties of Ca4HfIr7 were obtained from the Materials Project database (MP-ID: mp-3293703, 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_Ca4HfIr7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.50277551
_cell_length_b   5.50277650
_cell_length_c   8.43844165
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999989
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4HfIr7
_chemical_formula_sum   'Ca4 Hf1 Ir7'
_cell_volume   221.28733237
_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  0.33333400  0.66666700  0.07695593  1.0
  Ca  Ca1  1  0.33333400  0.66666700  0.43606631  1.0
  Ca  Ca2  1  0.66666600  0.33333400  0.56393469  1.0
  Ca  Ca3  1  0.66666600  0.33333400  0.92304507  1.0
  Hf  Hf4  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir5  1  0.34711064  0.17355482  0.25146479  1.0
  Ir  Ir6  1  0.82644518  0.17355482  0.25146479  1.0
  Ir  Ir7  1  0.82644518  0.65288836  0.25146479  1.0
  Ir  Ir8  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir9  1  0.17355382  0.34710964  0.74853521  1.0
  Ir  Ir10  1  0.17355482  0.82644518  0.74853521  1.0
  Ir  Ir11  1  0.65288836  0.82644518  0.74853521  1.0

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