Mg3Fe

传统材料 TRA

MP-ID: mp-1016260 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Mg3Fe

MP-ID

mp-1016260

Elements

Sites

Density

3.0316

g/cm³

Volume

70.53

Å³

Cell a

2.9334

Cell b

4.6696

Cell c

5.1488

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

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 24)

2θ	d (Å)	I	hkl
17.22	5.1488	25.5	(0,0,1)
19.01	4.6696	14.8	(0,1,0)
25.76	3.4589	9.9	(0,1,1)
30.47	2.9334	4.5	(1,0,0)
34.85	2.5744	12.3	(0,0,2)
35.21	2.5488	33.1	(1,0,1)
36.16	2.4839	5.6	(1,1,0)
38.56	2.3348	39.0	(0,2,0)
39.99	2.2545	56.7	(0,1,2)
40.31	2.2372	100.0	(1,1,1)
42.51	2.1264	4.7	(0,2,1)
46.96	1.9349	1.5	(1,0,2)
49.92	1.8268	2.1	(1,2,0)
51.10	1.7875	6.4	(1,1,2)
52.94	1.7295	6.9	(0,2,2)
53.20	1.7216	18.9	(1,2,1)
57.18	1.6109	2.2	(0,1,3)
62.32	1.4898	1.1	(1,2,2)
62.72	1.4814	16.1	(1,0,3)
63.42	1.4667	8.2	(2,0,0)
66.18	1.4120	2.2	(1,1,3)
66.26	1.4106	1.1	(2,0,1)
70.73	1.3320	9.3	(0,3,2)
70.95	1.3284	16.7	(1,3,1)

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Energy Properties

Formation Energy/atom

0.28400

eV/atom

Energy/atom

-3.05636

eV/atom

Energy above Hull

0.2840

eV/atom

Uncorrected Energy

-3.0564

eV/atom

Volume/atom

17.63

Å³

c/a Ratio

1.7553

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.2339

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.617

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (2)

aaacfvnn aaacfvsk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016260

Reference Citation

The crystal structure and related material properties of Mg3Fe were obtained from the Materials Project database (MP-ID: mp-1016260, 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_Mg3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93339100
_cell_length_b   4.66956800
_cell_length_c   5.14882200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Fe
_chemical_formula_sum   'Mg3 Fe1'
_cell_volume   70.52685818
_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
  Mg  Mg0  1  0.50000000  0.00000000  0.66317300  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.32017400  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.85784100  1.0
  Fe  Fe3  1  0.00000000  0.00000000  0.15881300  1.0

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