HfFe2Sn

弹性数据 ELA

MP-ID: mp-866051 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

HfFe2Sn

MP-ID

mp-866051

Elements

Sites

Density

11.6542

g/cm³

Volume

58.26

Å³

Cell a

4.3513

Cell b

4.3514

Cell c

4.3514

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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
25.06	3.5529	12.9	(0,1,0)
25.06	3.5529	6.5	(1,0,0)
25.06	3.5528	6.5	(1,1,1)
29.02	3.0770	47.4	(0,1,1)
29.02	3.0769	47.4	(1,0,1)
29.02	3.0769	47.4	(1,1,0)
41.50	2.1758	100.0	(1,-1,0)
41.50	2.1757	100.0	(1,0,-1)
41.50	2.1757	100.0	(0,1,-1)
41.50	2.1757	100.0	(1,1,2)
41.51	2.1757	100.0	(1,2,1)
41.51	2.1757	100.0	(2,1,1)
49.10	1.8555	1.0	(1,-1,-1)
49.10	1.8555	1.0	(1,-1,1)
49.10	1.8555	2.0	(0,2,1)
49.10	1.8555	1.0	(1,0,2)
49.10	1.8555	1.0	(2,0,1)
49.10	1.8554	1.0	(1,2,2)
49.10	1.8554	1.0	(1,1,-1)
49.10	1.8554	2.0	(2,1,2)
49.10	1.8554	1.0	(2,1,0)
49.10	1.8554	1.0	(2,2,1)
51.44	1.7765	21.5	(0,2,0)
51.44	1.7765	10.8	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.24963

eV/atom

Energy/atom

-7.97633

eV/atom

Energy above Hull

0.0100

eV/atom

Uncorrected Energy

-24.7348

eV/atom

Volume/atom

14.57

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.017

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

183.726

GPa

G_VRH

107.986

GPa

Young's Modulus E

270.886

GPa

Poisson Ratio ν

0.254

Pugh Ratio K/G

1.701

Vickers Hardness Est.

13.615

GPa

Ductility

Ductile

Anisotropy

0.000

Lame λ

111.735

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0000

Homogeneous Poisson ν

0.2540

Debye Temperature

412.1

Sound Velocity

3,381.1

m/s

Homogeneity

0.2540

Related Tasks

Related computation task IDs (6)

aaachzfq aaaclnxg aaadwnuq aaaelypi aaaeslbm aaafbrad

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-866051

Reference Citation

The crystal structure and related material properties of HfFe2Sn were obtained from the Materials Project database (MP-ID: mp-866051, 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_HfFe2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35132461
_cell_length_b   4.35135450
_cell_length_c   4.35140644
_cell_angle_alpha   60.00079901
_cell_angle_beta   60.00119309
_cell_angle_gamma   60.00237842
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe2Sn
_chemical_formula_sum   'Hf1 Fe2 Sn1'
_cell_volume   58.26059890
_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
  Hf  Hf0  1  0.25000566  0.24999363  0.24999436  1.0
  Fe  Fe1  1  0.00000003  0.00000928  0.00000936  1.0
  Fe  Fe2  1  0.49999007  0.50000037  0.50000054  1.0
  Sn  Sn3  1  0.75000423  0.74999572  0.74999574  1.0

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