Er4AlIr6Os

高熵材料 HEA

MP-ID: mp-3293938 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Er4AlIr6Os

MP-ID

mp-3293938

Elements

Sites

Density

16.1284

g/cm³

Volume

209.99

Å³

Cell a

5.4303

Cell b

5.4303

Cell c

8.2226

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
10.76	8.2226	5.4	(0,0,0,1)
21.62	4.1113	11.4	(0,0,0,2)
21.77	4.0823	11.7	(1,0,-1,1)
28.84	3.0953	4.8	(1,0,-1,2)
32.67	2.7409	1.4	(0,0,0,3)
32.99	2.7152	14.0	(2,-1,-1,0)
34.80	2.5782	3.0	(2,-1,-1,1)
38.00	2.3680	61.0	(1,0,-1,3)
38.28	2.3514	17.6	(2,0,-2,0)
39.79	2.2657	74.2	(2,-1,-1,2)
39.88	2.2608	100.0	(2,0,-2,1)
44.05	2.0557	14.7	(0,0,0,4)
44.38	2.0411	15.4	(2,0,-2,2)
47.11	1.9289	1.7	(2,-1,-1,3)
48.32	1.8836	5.9	(1,0,-1,4)
51.19	1.7847	7.0	(2,0,-2,3)
52.68	1.7374	1.1	(2,1,-3,1)
56.39	1.6315	2.3	(2,1,-3,2)
56.39	1.6315	1.1	(3,-1,-2,2)
58.92	1.5676	1.8	(3,0,-3,0)
59.75	1.5476	2.5	(2,0,-2,4)
62.25	1.4913	25.9	(3,-1,-2,3)
63.51	1.4647	6.4	(0,3,-3,2)
63.51	1.4647	12.7	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-0.94998

eV/atom

Energy/atom

-43.41458

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.4146

eV/atom

Volume/atom

17.50

Å³

c/a Ratio

1.5142

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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 · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

7.8337

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.131%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4471

smaller = more stable mixing

VEC

9.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.779

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkry

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293938

Reference Citation

The crystal structure and related material properties of Er4AlIr6Os were obtained from the Materials Project database (MP-ID: mp-3293938, 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_Er4AlIr6Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43033497
_cell_length_b   5.43033552
_cell_length_c   8.22258433
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999668
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er4AlIr6Os
_chemical_formula_sum   'Er4 Al1 Ir6 Os1'
_cell_volume   209.98693104
_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  0.33333300  0.66666700  0.43040028  1.0
  Er  Er1  1  0.66666700  0.33333300  0.56959972  1.0
  Er  Er2  1  0.66666700  0.33333300  0.94081125  1.0
  Er  Er3  1  0.33333300  0.66666700  0.05918875  1.0
  Al  Al4  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir5  1  0.82968368  0.17031632  0.25253781  1.0
  Ir  Ir6  1  0.82968368  0.65936636  0.25253781  1.0
  Ir  Ir7  1  0.34063364  0.17031632  0.25253781  1.0
  Ir  Ir8  1  0.17031632  0.82968368  0.74746219  1.0
  Ir  Ir9  1  0.17031632  0.34063364  0.74746219  1.0
  Ir  Ir10  1  0.65936636  0.82968368  0.74746219  1.0
  Os  Os11  1  0.00000000  0.00000000  0.00000000  1.0

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