HfMg3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-981375 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

HfMg3

MP-ID

mp-981375

Elements

Sites

Density

4.8130

g/cm³

Volume

173.48

Å³

Cell a

6.3100

Cell b

6.3100

Cell c

5.0310

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
16.22	5.4646	42.2	(1,0,-1,0)
24.04	3.7013	100.0	(1,0,-1,1)
28.29	3.1550	45.0	(2,-1,-1,0)
32.78	2.7323	22.1	(2,0,-2,0)
35.69	2.5155	23.4	(0,0,0,2)
37.46	2.4011	30.8	(2,-2,0,1)
37.46	2.4011	61.5	(2,0,-2,1)
39.43	2.2850	9.6	(1,0,-1,2)
43.83	2.0654	6.8	(3,-1,-2,0)
46.15	1.9669	24.3	(2,-1,-1,2)
47.59	1.9107	33.8	(3,-1,-2,1)
49.24	1.8506	14.0	(2,0,-2,2)
50.08	1.8215	3.2	(3,-3,0,0)
50.08	1.8215	6.4	(3,0,-3,0)
57.48	1.6032	9.6	(1,0,-1,3)
57.76	1.5963	6.1	(3,-1,-2,2)
58.51	1.5775	16.7	(4,-2,-2,0)
61.15	1.5156	2.7	(4,-1,-3,0)
63.00	1.4754	9.8	(3,0,-3,2)
64.18	1.4512	13.8	(4,-1,-3,1)
65.28	1.4293	17.9	(2,0,-2,3)
68.71	1.3662	2.6	(4,0,-4,0)
70.46	1.3364	19.0	(4,-2,-2,2)
71.57	1.3184	13.6	(4,0,-4,1)

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Energy Properties

Formation Energy/atom

0.17328

eV/atom

Energy/atom

-3.53887

eV/atom

Energy above Hull

0.1733

eV/atom

Uncorrected Energy

-3.5389

eV/atom

Volume/atom

21.68

Å³

c/a Ratio

0.7973

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0029

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

55.161

GPa

G_VRH

32.213

GPa

Young's Modulus E

80.892

GPa

Poisson Ratio ν

0.256

Pugh Ratio K/G

1.712

Vickers Hardness Est.

5.127

GPa

Ductility

Ductile

Anisotropy

0.374

Lame λ

33.686

GPa

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

0.771

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3740

Homogeneous Poisson ν

0.2560

Debye Temperature

306.8

Sound Velocity

2,874.0

m/s

Homogeneity

0.2560

Related Tasks

Related computation task IDs (1)

aaadcjas

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981375

Reference Citation

The crystal structure and related material properties of HfMg3 were obtained from the Materials Project database (MP-ID: mp-981375, 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_HfMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.30997419
_cell_length_b   6.30997419
_cell_length_c   5.03102000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000199
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg3
_chemical_formula_sum   'Hf2 Mg6'
_cell_volume   173.47697174
_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
  Hf  Hf0  1  0.66666700  0.33333300  0.25000000  1.0
  Hf  Hf1  1  0.33333300  0.66666700  0.75000000  1.0
  Mg  Mg2  1  0.16783600  0.33567200  0.25000000  1.0
  Mg  Mg3  1  0.66432800  0.83216400  0.25000000  1.0
  Mg  Mg4  1  0.16783600  0.83216400  0.25000000  1.0
  Mg  Mg5  1  0.83216400  0.16783600  0.75000000  1.0
  Mg  Mg6  1  0.33567200  0.16783600  0.75000000  1.0
  Mg  Mg7  1  0.83216400  0.66432800  0.75000000  1.0

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