Y2FeIr3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3202518 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Y2FeIr3

MP-ID

mp-3202518

Elements

Sites

Density

12.7903

g/cm³

Volume

105.20

Å³

Cell a

5.1320

Cell b

5.1320

Cell c

5.1320

α Angle

64.60

β Angle

64.60

γ Angle

64.60

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
20.08	4.4219	22.4	(1,0,0)
22.01	4.0387	57.5	(1,1,1)
23.81	3.7378	18.2	(1,1,0)
32.66	2.7422	1.3	(1,0,-1)
35.14	2.5539	37.6	(2,1,1)
38.64	2.3304	80.7	(1,-1,1)
38.64	2.3304	40.4	(1,1,-1)
39.73	2.2687	80.0	(2,1,0)
40.81	2.2110	100.0	(2,0,0)
41.85	2.1585	10.9	(2,1,2)
41.85	2.1585	21.7	(2,2,1)
44.89	2.0194	26.7	(2,2,2)
48.72	1.8689	10.4	(2,0,2)
48.72	1.8689	20.8	(2,2,0)
51.46	1.7758	2.0	(2,0,-1)
51.46	1.7758	2.0	(1,0,-2)
53.22	1.7212	2.3	(2,-1,1)
53.22	1.7212	2.3	(2,1,-1)
54.07	1.6961	11.9	(3,1,1)
54.07	1.6961	5.9	(1,3,1)
56.59	1.6263	1.3	(3,2,2)
56.60	1.6260	2.5	(3,2,1)
59.89	1.5443	2.7	(3,0,1)
59.89	1.5443	13.5	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.79066

eV/atom

Energy/atom

-36.14377

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.1438

eV/atom

Volume/atom

17.53

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7669

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.026300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.491

Family

Ir-rich Multi-Component

Matrix Element

Ir · 0.500

Related Tasks

Related computation task IDs (1)

aaahaflu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202518

Reference Citation

The crystal structure and related material properties of Y2FeIr3 were obtained from the Materials Project database (MP-ID: mp-3202518, 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_Y2FeIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13197683
_cell_length_b   5.13197651
_cell_length_c   5.13197678
_cell_angle_alpha   64.59667783
_cell_angle_beta   64.59667635
_cell_angle_gamma   64.59668305
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2FeIr3
_chemical_formula_sum   'Y2 Fe1 Ir3'
_cell_volume   105.20093072
_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
  Y  Y0  1  0.62666719  0.62666719  0.62666719  1.0
  Y  Y1  1  0.37333281  0.37333281  0.37333281  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir3  1  0.00000000  0.50000000  0.00000000  1.0
  Ir  Ir4  1  0.50000000  0.00000000  0.00000000  1.0
  Ir  Ir5  1  0.00000000  0.00000000  0.50000000  1.0

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