YFe5

传统材料 TRA

MP-ID: mp-11385 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

YFe5

MP-ID

mp-11385

Elements

Sites

Density

6.8163

g/cm³

Volume

89.68

Å³

Cell a

5.1419

Cell b

5.1419

Cell c

3.9168

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

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
19.94	4.4530	4.1	(1,0,-1,0)
19.94	4.4530	4.1	(0,1,-1,0)
19.94	4.4530	4.1	(1,-1,0,0)
22.70	3.9168	3.6	(0,0,0,1)
30.39	2.9410	28.6	(1,0,-1,1)
30.39	2.9410	28.6	(0,1,-1,1)
30.39	2.9410	28.6	(1,-1,0,1)
34.90	2.5710	26.8	(1,1,-2,0)
34.90	2.5709	26.8	(2,-1,-1,0)
34.90	2.5709	26.8	(1,-2,1,0)
40.52	2.2265	33.9	(2,0,-2,0)
40.52	2.2265	33.9	(0,2,-2,0)
40.52	2.2265	33.9	(2,-2,0,0)
42.04	2.1493	100.0	(1,1,-2,1)
42.04	2.1493	100.0	(2,-1,-1,1)
42.04	2.1493	100.0	(1,-2,1,1)
46.36	1.9584	76.8	(0,0,0,2)
46.94	1.9356	20.6	(2,0,-2,1)
46.94	1.9356	20.6	(0,2,-2,1)
46.94	1.9356	20.6	(2,-2,0,1)
59.32	1.5579	10.7	(1,1,-2,2)
59.32	1.5579	10.7	(2,-1,-1,2)
59.32	1.5579	10.7	(1,-2,1,2)
59.81	1.5464	3.9	(2,1,-3,1)

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Energy Properties

Formation Energy/atom

-0.03545

eV/atom

Energy/atom

-8.17865

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.3880

eV/atom

Volume/atom

14.95

Å³

c/a Ratio

0.7617

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.3139

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.137310

μB/Å³

Elastic Properties

K_VRH

119.682

GPa

G_VRH

224.371

GPa

Young's Modulus E

414.247

GPa

Poisson Ratio ν

-0.077

Pugh Ratio K/G

0.533

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-4.824

Lame λ

-29.899

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.833

Element Family

N/A

Solute Fraction

0.167

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.922

Family

Fe-rich Alloy

Matrix Element

Fe · 0.833

Related Tasks

Related computation task IDs (5)

aaacjaqw aaadsrrg aaaelflo aaaeuhvr aaafdgox

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11385

Reference Citation

The crystal structure and related material properties of YFe5 were obtained from the Materials Project database (MP-ID: mp-11385, 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_YFe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14188327
_cell_length_b   5.14185035
_cell_length_c   3.91678539
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99919711
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YFe5
_chemical_formula_sum   'Y1 Fe5'
_cell_volume   89.68205826
_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  -0.00000000  -0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.33329650  0.66664825  0.00000000  1.0
  Fe  Fe2  1  0.66670350  0.33335175  -0.00000000  1.0
  Fe  Fe3  1  0.50000000  -0.00000000  0.50000000  1.0
  Fe  Fe4  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe5  1  -0.00000000  0.50000000  0.50000000  1.0

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