Ca4MnIr7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293694 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Ca4MnIr7

MP-ID

mp-3293694

Elements

Sites

Density

12.0922

g/cm³

Volume

214.33

Å³

Cell a

5.3784

Cell b

5.3784

Cell c

8.5554

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
10.34	8.5554	8.6	(0,0,0,1)
19.05	4.6579	14.3	(1,-1,0,0)
19.05	4.6579	28.7	(1,0,-1,0)
20.76	4.2777	72.3	(0,0,0,2)
21.72	4.0909	63.3	(1,0,-1,1)
31.37	2.8518	1.2	(0,0,0,3)
34.98	2.5655	1.2	(1,-2,1,1)
34.98	2.5655	2.5	(2,-1,-1,1)
36.96	2.4322	43.7	(1,0,-1,3)
38.66	2.3289	12.3	(2,0,-2,0)
39.58	2.2767	74.7	(2,-1,-1,2)
40.13	2.2472	100.0	(2,-2,0,1)
40.13	2.2472	50.0	(2,0,-2,1)
42.25	2.1389	35.8	(0,0,0,4)
44.28	2.0454	59.3	(2,0,-2,2)
46.41	1.9565	1.7	(2,-1,-1,3)
46.73	1.9437	15.0	(1,0,-1,4)
50.60	1.8038	17.2	(2,-2,0,3)
50.60	1.8038	34.3	(2,0,-2,3)
51.94	1.7605	7.8	(3,-1,-2,0)
51.94	1.7605	3.9	(2,1,-3,0)
53.11	1.7244	8.5	(3,-1,-2,1)
54.84	1.6740	1.5	(2,-1,-1,4)
57.37	1.6061	3.5	(1,0,-1,5)

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Energy Properties

Formation Energy/atom

-0.57011

eV/atom

Energy/atom

-34.68277

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.6828

eV/atom

Volume/atom

17.86

Å³

c/a Ratio

1.5907

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5464

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016550

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

0.5172

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.888%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5558

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.910

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8080

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkio

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293694

Reference Citation

The crystal structure and related material properties of Ca4MnIr7 were obtained from the Materials Project database (MP-ID: mp-3293694, 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_Ca4MnIr7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37842230
_cell_length_b   5.37842253
_cell_length_c   8.55543206
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000462
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4MnIr7
_chemical_formula_sum   'Ca4 Mn1 Ir7'
_cell_volume   214.32970897
_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  0.07288908  1.0
  Ca  Ca1  1  0.33333400  0.66666700  0.43350363  1.0
  Ca  Ca2  1  0.66666600  0.33333400  0.56649737  1.0
  Ca  Ca3  1  0.66666600  0.33333400  0.92711192  1.0
  Mn  Mn4  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir5  1  0.34205279  0.17102690  0.24900846  1.0
  Ir  Ir6  1  0.82897310  0.17102690  0.24900846  1.0
  Ir  Ir7  1  0.82897310  0.65794621  0.24900846  1.0
  Ir  Ir8  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir9  1  0.17102590  0.34205179  0.75099154  1.0
  Ir  Ir10  1  0.17102690  0.82897310  0.75099154  1.0
  Ir  Ir11  1  0.65794621  0.82897310  0.75099154  1.0

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