Mn3Fe

传统材料 TRA 弹性数据 ELA

MP-ID: mp-999545 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

Mn3Fe

MP-ID

mp-999545

Elements

Sites

Density

6.8479

g/cm³

Volume

53.51

Å³

Cell a

5.2774

Cell b

2.6930

Cell c

3.7650

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmm

Point Group

mmm

Crystal System

Orthorhombic

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 12)

2θ	d (Å)	I	hkl
41.21	2.1904	100.0	(0,1,1)
41.80	2.1608	95.6	(2,0,1)
48.29	1.8847	60.8	(2,1,0)
48.35	1.8825	30.3	(0,0,2)
69.86	1.3465	9.0	(0,2,0)
70.73	1.3319	34.7	(2,1,2)
71.51	1.3194	8.3	(4,0,0)
84.85	1.1428	20.4	(2,2,1)
85.33	1.1375	10.1	(0,1,3)
85.72	1.1333	9.9	(2,0,3)
86.02	1.1302	19.7	(4,1,1)
89.49	1.0952	9.0	(0,2,2)

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Energy Properties

Formation Energy/atom

0.11894

eV/atom

Energy/atom

-8.87008

eV/atom

Energy above Hull

0.1189

eV/atom

Uncorrected Energy

-14.5782

eV/atom

Volume/atom

13.38

Å³

c/a Ratio

0.7134

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4533

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.027160

μB/Å³

Elastic Properties

K_VRH

125.464

GPa

G_VRH

115.101

GPa

Young's Modulus E

264.438

GPa

Poisson Ratio ν

0.149

Pugh Ratio K/G

1.090

Vickers Hardness Est.

26.037

GPa

Ductility

Ductile

Anisotropy

5.566

Lame λ

48.730

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.750

Element Family

3d-TM

Solute Fraction

0.250

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

5.5660

Homogeneous Poisson ν

0.1490

Debye Temperature

564.5

Sound Velocity

4,502.4

m/s

Homogeneity

0.1490

Related Tasks

Related computation task IDs (4)

aaacinyb aaadwjow aaaekvsu aaafiulb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999545

Reference Citation

The crystal structure and related material properties of Mn3Fe were obtained from the Materials Project database (MP-ID: mp-999545, 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_Mn3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27738464
_cell_length_b   2.69297442
_cell_length_c   3.76499163
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Fe
_chemical_formula_sum   'Mn3 Fe1'
_cell_volume   53.50754087
_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  0.50000000  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.75392453  0.50000000  0.50000000  1.0
  Mn  Mn2  1  0.24607547  0.50000000  0.50000000  1.0
  Fe  Fe3  1  -0.00000000  0.00000000  0.00000000  1.0

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