Mg3V

Traditional Materials TRA

MP-ID: mp-1016263 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Mg3V

MP-ID

mp-1016263

Elements

Sites

Density

2.5312

g/cm³

Volume

81.25

Å³

Cell a

2.9979

Cell b

4.9836

Cell c

5.4385

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
16.30	5.4385	16.0	(0,0,1)
17.80	4.9836	10.4	(0,1,0)
24.22	3.6743	7.6	(0,1,1)
29.80	2.9979	2.8	(1,0,0)
32.94	2.7193	10.5	(0,0,2)
34.15	2.6254	33.5	(1,0,1)
34.93	2.5689	3.5	(1,1,0)
36.04	2.4918	43.7	(0,2,0)
37.68	2.3870	65.0	(0,1,2)
38.77	2.3228	100.0	(1,1,1)
39.79	2.2654	2.9	(0,2,1)
45.01	2.0141	1.1	(1,0,2)
47.44	1.9163	1.3	(1,2,0)
48.77	1.8674	3.5	(1,1,2)
49.62	1.8371	6.1	(0,2,2)
50.50	1.8074	20.5	(1,2,1)
53.81	1.7036	1.2	(0,1,3)
59.60	1.5513	17.6	(1,0,3)
61.90	1.4989	8.1	(2,0,0)
62.73	1.4812	2.0	(1,1,3)
65.89	1.4176	11.2	(0,3,2)
66.62	1.4038	18.1	(1,3,1)
69.08	1.3596	2.8	(0,0,4)
71.66	1.3169	19.4	(1,2,3)

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Energy Properties

Formation Energy/atom

0.33212

eV/atom

Energy/atom

-3.16171

eV/atom

Energy above Hull

0.3321

eV/atom

Uncorrected Energy

-3.1617

eV/atom

Volume/atom

20.31

Å³

c/a Ratio

1.8141

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7693

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.686

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (2)

aaacfvof aaacfvtn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016263

Reference Citation

The crystal structure and related material properties of Mg3V were obtained from the Materials Project database (MP-ID: mp-1016263, 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_Mg3V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99785100
_cell_length_b   4.98364100
_cell_length_c   5.43851500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3V
_chemical_formula_sum   'Mg3 V1'
_cell_volume   81.25257335
_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  0.00000000  0.00000000  0.65652600  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.33320100  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.85250700  1.0
  V  V3  1  0.50000000  0.00000000  0.15776500  1.0

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