Y3Mg

Traditional Materials TRA

MP-ID: mp-1094397 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Y3Mg

MP-ID

mp-1094397

Elements

Sites

Density

3.9611

g/cm³

Volume

244.00

Å³

Cell a

7.0528

Cell b

7.0528

Cell c

5.6641

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
14.50	6.1079	5.4	(1,0,-1,0)
21.39	4.1532	26.1	(1,0,-1,1)
25.26	3.5264	3.3	(1,1,-2,0)
25.26	3.5264	6.5	(2,-1,-1,0)
29.24	3.0540	35.7	(2,0,-2,0)
31.59	2.8321	38.8	(0,0,0,2)
33.33	2.6881	100.0	(2,0,-2,1)
33.33	2.6881	50.0	(2,-2,0,1)
34.92	2.5693	1.2	(1,0,-1,2)
39.02	2.3086	3.2	(3,-1,-2,0)
40.87	2.2081	5.3	(2,-1,-1,2)
42.28	2.1378	5.2	(3,-1,-2,1)
43.58	2.0766	23.2	(2,0,-2,2)
44.50	2.0360	1.4	(3,0,-3,0)
50.60	1.8038	2.5	(1,0,-1,3)
51.04	1.7894	2.0	(3,-1,-2,2)
51.85	1.7632	27.3	(4,-2,-2,0)
55.59	1.6531	2.2	(3,0,-3,2)
56.72	1.6230	3.3	(4,-1,-3,1)
57.38	1.6059	30.2	(2,0,-2,3)
60.65	1.5270	2.8	(4,0,-4,0)
60.65	1.5270	1.4	(4,-4,0,0)
62.00	1.4968	31.3	(4,-2,-2,2)
63.05	1.4743	22.2	(4,0,-4,1)

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Energy Properties

Formation Energy/atom

0.03773

eV/atom

Energy/atom

-5.25170

eV/atom

Energy above Hull

0.0749

eV/atom

Uncorrected Energy

-16.2670

eV/atom

Volume/atom

30.50

Å³

c/a Ratio

0.8031

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8524

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.007590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 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

0.671

Family

Binary Alloy

Matrix Element

Y · 0.750

Related Tasks

Related computation task IDs (1)

aaaemfaq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094397

Reference Citation

The crystal structure and related material properties of Y3Mg were obtained from the Materials Project database (MP-ID: mp-1094397, 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_Y3Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05279996
_cell_length_b   7.05279996
_cell_length_c   5.66411982
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999663
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Mg
_chemical_formula_sum   'Y6 Mg2'
_cell_volume   243.99796854
_cell_formula_units_Z   2
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
  Y  Y0  1  0.65911868  0.82955984  0.75000000  1.0
  Y  Y1  1  0.17044016  0.34088132  0.75000000  1.0
  Y  Y2  1  0.17044016  0.82955984  0.75000000  1.0
  Y  Y3  1  0.82955984  0.65911868  0.25000000  1.0
  Y  Y4  1  0.82955984  0.17044016  0.25000000  1.0
  Y  Y5  1  0.34088132  0.17044016  0.25000000  1.0
  Mg  Mg6  1  0.66666700  0.33333300  0.75000000  1.0
  Mg  Mg7  1  0.33333300  0.66666700  0.25000000  1.0

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