MnFe3

传统材料 TRA 弹性数据 ELA

MP-ID: mp-999542 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

MnFe3

MP-ID

mp-999542

Elements

Sites

Density

8.0290

g/cm³

Volume

46.01

Å³

Cell a

5.7386

Cell b

2.8316

Cell c

2.8316

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 6)

2θ	d (Å)	I	hkl
44.98	2.0154	100.0	(2,1,0)
45.29	2.0023	49.0	(0,1,1)
65.01	1.4346	7.5	(4,0,0)
65.98	1.4158	14.3	(0,2,0)
82.76	1.1662	14.3	(4,1,1)
83.43	1.1585	28.1	(2,2,1)

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Energy Properties

Formation Energy/atom

0.05122

eV/atom

Energy/atom

-8.59180

eV/atom

Energy above Hull

0.0512

eV/atom

Uncorrected Energy

-14.3638

eV/atom

Volume/atom

11.50

Å³

c/a Ratio

0.4934

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.6687

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.166670

μB/Å³

Elastic Properties

K_VRH

195.980

GPa

G_VRH

93.423

GPa

Young's Modulus E

241.841

GPa

Poisson Ratio ν

0.294

Pugh Ratio K/G

2.098

Vickers Hardness Est.

8.948

GPa

Ductility

Brittle

Anisotropy

1.389

Lame λ

133.698

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.750

Element Family

3d-TM

Solute Fraction

0.250

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.3890

Homogeneous Poisson ν

0.2940

Debye Temperature

502.0

Sound Velocity

3,807.4

m/s

Homogeneity

0.2940

Related Tasks

Related computation task IDs (5)

aaaciqvg aaadurax aaaemizy aaaetslp aaafisrs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999542

Reference Citation

The crystal structure and related material properties of MnFe3 were obtained from the Materials Project database (MP-ID: mp-999542, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_MnFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73854785
_cell_length_b   2.83160308
_cell_length_c   2.83160308
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFe3
_chemical_formula_sum   'Mn1 Fe3'
_cell_volume   46.01153895
_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
  Mn  Mn0  1  0.75000000  0.50000000  0.50000000  1.0
  Fe  Fe1  1  0.99742274  0.00000000  0.00000000  1.0
  Fe  Fe2  1  0.50257726  0.00000000  0.00000000  1.0
  Fe  Fe3  1  0.25000000  0.50000000  0.50000000  1.0

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