YbMg3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-972099 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

YbMg3

MP-ID

mp-972099

Elements

Sites

Density

4.2289

g/cm³

Volume

193.16

Å³

Cell a

6.5773

Cell b

6.5773

Cell c

5.1556

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
15.56	5.6961	39.5	(1,0,-1,0)
23.27	3.8224	100.0	(1,0,-1,1)
27.11	3.2887	45.3	(2,-1,-1,0)
31.41	2.8481	23.1	(2,0,-2,0)
34.80	2.5778	23.4	(0,0,0,2)
36.03	2.4930	95.7	(2,0,-2,1)
38.33	2.3485	8.8	(1,0,-1,2)
41.96	2.1529	7.7	(3,-1,-2,0)
44.67	2.0288	24.1	(2,-1,-1,2)
45.67	1.9867	33.1	(3,-1,-2,1)
47.58	1.9112	14.5	(2,0,-2,2)
47.91	1.8987	9.9	(3,0,-3,0)
55.62	1.6524	6.9	(3,-1,-2,2)
55.88	1.6453	9.6	(1,0,-1,3)
55.92	1.6443	17.8	(4,-2,-2,0)
58.42	1.5798	2.7	(4,-1,-3,0)
60.57	1.5288	9.9	(3,0,-3,2)
61.38	1.5105	14.5	(4,-1,-3,1)
63.19	1.4714	18.4	(2,0,-2,3)
65.55	1.4240	2.7	(4,0,-4,0)
67.57	1.3863	19.9	(4,-2,-2,2)
68.34	1.3726	14.4	(4,0,-4,1)
69.83	1.3470	1.1	(4,-3,-1,2)
69.83	1.3470	2.1	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-0.03793

eV/atom

Energy/atom

-12.29725

eV/atom

Energy above Hull

0.0107

eV/atom

Uncorrected Energy

-12.2973

eV/atom

Volume/atom

24.14

Å³

c/a Ratio

0.7839

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

28.790

GPa

G_VRH

11.895

GPa

Young's Modulus E

31.365

GPa

Poisson Ratio ν

0.318

Pugh Ratio K/G

2.420

Vickers Hardness Est.

0.027

GPa

Ductility

Brittle

Anisotropy

2.826

Lame λ

20.860

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

0.799

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.8260

Homogeneous Poisson ν

0.3180

Debye Temperature

290.0

Sound Velocity

1,877.8

m/s

Homogeneity

0.3180

Related Tasks

Related computation task IDs (2)

aaacdidh aaahbbbh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972099

Reference Citation

The crystal structure and related material properties of YbMg3 were obtained from the Materials Project database (MP-ID: mp-972099, 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_YbMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57729552
_cell_length_b   6.57729552
_cell_length_c   5.15564261
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000207
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbMg3
_chemical_formula_sum   'Yb2 Mg6'
_cell_volume   193.15597098
_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
  Yb  Yb0  1  0.66666700  0.33333300  0.25000000  1.0
  Yb  Yb1  1  0.33333300  0.66666700  0.75000000  1.0
  Mg  Mg2  1  0.16412003  0.32823905  0.25000000  1.0
  Mg  Mg3  1  0.16412003  0.83587997  0.25000000  1.0
  Mg  Mg4  1  0.67176095  0.83587997  0.25000000  1.0
  Mg  Mg5  1  0.32823905  0.16412003  0.75000000  1.0
  Mg  Mg6  1  0.83587997  0.16412003  0.75000000  1.0
  Mg  Mg7  1  0.83587997  0.67176095  0.75000000  1.0

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