YMg3

传统材料 TRA

MP-ID: mp-1094750 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

YMg3

MP-ID

mp-1094750

Elements

Sites

Density

2.5937

g/cm³

Volume

103.60

Å³

Cell a

3.3080

Cell b

3.3080

Cell c

10.9323

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

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
8.09	10.9323	100.0	(0,0,0,1)
16.22	5.4661	25.1	(0,0,0,2)
24.43	3.6441	11.8	(0,0,0,3)
31.22	2.8648	36.3	(1,0,-1,0)
32.30	2.7712	18.9	(1,0,-1,1)
32.30	2.7712	9.4	(1,-1,0,1)
32.77	2.7331	29.0	(0,0,0,4)
35.37	2.5374	74.4	(1,0,-1,2)
35.37	2.5374	37.2	(1,-1,0,2)
40.03	2.2522	8.9	(1,0,-1,3)
40.03	2.2522	4.4	(1,-1,0,3)
41.29	2.1865	1.5	(0,0,0,5)
45.89	1.9775	24.2	(1,0,-1,4)
50.06	1.8221	1.4	(0,0,0,6)
52.66	1.7381	5.4	(1,0,-1,5)
52.66	1.7381	2.7	(1,-1,0,5)
55.56	1.6540	6.2	(1,1,-2,0)
55.56	1.6540	12.4	(2,-1,-1,0)
56.25	1.6354	1.7	(1,1,-2,1)
56.25	1.6354	3.3	(2,-1,-1,1)
58.28	1.5831	1.6	(1,1,-2,2)
58.28	1.5831	3.2	(2,-1,-1,2)
59.16	1.5618	1.2	(0,0,0,7)
60.19	1.5374	22.2	(1,0,-1,6)

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Energy Properties

Formation Energy/atom

0.07195

eV/atom

Energy/atom

-2.77817

eV/atom

Energy above Hull

0.1295

eV/atom

Uncorrected Energy

-2.7782

eV/atom

Volume/atom

25.90

Å³

c/a Ratio

3.3048

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0119

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000110

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

0.845

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaaddtoh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094750

Reference Citation

The crystal structure and related material properties of YMg3 were obtained from the Materials Project database (MP-ID: mp-1094750, 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_YMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.30798521
_cell_length_b   3.30798521
_cell_length_c   10.93228500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998421
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg3
_chemical_formula_sum   'Y1 Mg3'
_cell_volume   103.60214908
_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
  Y  Y0  1  0.66666700  0.33333300  0.50000000  1.0
  Mg  Mg1  1  0.66666700  0.33333300  0.00000000  1.0
  Mg  Mg2  1  0.33333300  0.66666700  0.24211800  1.0
  Mg  Mg3  1  0.33333300  0.66666700  0.75788200  1.0

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