YMg5

传统材料 TRA

MP-ID: mp-1094442 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

YMg5

MP-ID

mp-1094442

Elements

Sites

Density

2.3836

g/cm³

Volume

146.60

Å³

Cell a

5.7325

Cell b

5.7325

Cell c

5.1512

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

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
17.21	5.1512	12.3	(0,0,0,1)
17.87	4.9645	26.2	(1,0,-1,0)
24.91	3.5746	37.9	(1,0,-1,1)
31.21	2.8663	30.4	(2,-1,-1,0)
34.83	2.5756	23.9	(0,0,0,2)
35.85	2.5046	100.0	(2,-1,-1,1)
36.19	2.4823	9.0	(2,0,-2,0)
39.41	2.2862	6.9	(1,0,-1,2)
40.33	2.2362	3.0	(2,0,-2,1)
40.33	2.2362	1.5	(2,-2,0,1)
47.46	1.9158	18.3	(2,-1,-1,2)
48.52	1.8764	1.8	(2,1,-3,0)
48.52	1.8764	3.6	(3,-1,-2,0)
51.10	1.7873	6.5	(2,0,-2,2)
51.86	1.7631	8.2	(3,-1,-2,1)
55.53	1.6548	16.7	(3,0,-3,0)
56.73	1.6228	3.7	(1,0,-1,3)
58.59	1.5755	3.3	(3,0,-3,1)
61.10	1.5166	5.3	(3,-1,-2,2)
63.12	1.4730	18.0	(2,-1,-1,3)
65.09	1.4331	3.5	(4,-2,-2,0)
66.18	1.4121	1.0	(2,0,-2,3)
67.25	1.3922	12.1	(3,0,-3,2)
67.25	1.3922	6.1	(3,-3,0,2)

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Energy Properties

Formation Energy/atom

0.01895

eV/atom

Energy/atom

-2.42463

eV/atom

Energy above Hull

0.0573

eV/atom

Uncorrected Energy

-6.8592

eV/atom

Volume/atom

24.43

Å³

c/a Ratio

0.8986

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0280

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.833

Element Family

N/A

Solute Fraction

0.167

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.884

Family

Mg-based Alloy

Matrix Element

Mg · 0.833

Related Tasks

Related computation task IDs (1)

aaaemffp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094442

Reference Citation

The crystal structure and related material properties of YMg5 were obtained from the Materials Project database (MP-ID: mp-1094442, 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_YMg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73250323
_cell_length_b   5.73250323
_cell_length_c   5.15119476
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999781
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg5
_chemical_formula_sum   'Y1 Mg5'
_cell_volume   146.59772404
_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  -0.00000000  -0.00000000  0.50000000  1.0
  Mg  Mg1  1  0.00000000  0.63833600  -0.00000000  1.0
  Mg  Mg2  1  0.63833600  0.00000000  -0.00000000  1.0
  Mg  Mg3  1  0.36166400  0.36166400  0.00000000  1.0
  Mg  Mg4  1  0.66666700  0.33333300  0.50000000  1.0
  Mg  Mg5  1  0.33333300  0.66666700  0.50000000  1.0

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