ErMg2

Traditional Materials TRA

MP-ID: mp-30607 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ErMg2

MP-ID

mp-30607

Elements

Sites

Density

4.7422

g/cm³

Volume

302.35

Å³

Cell a

5.9864

Cell b

5.9864

Cell c

9.7421

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
17.10	5.1844	44.7	(1,0,-1,0)
17.10	5.1844	22.3	(1,-1,0,0)
18.21	4.8711	34.9	(0,0,0,2)
19.39	4.5767	33.5	(1,0,-1,1)
19.39	4.5767	16.7	(1,-1,0,1)
25.08	3.5500	20.9	(1,0,-1,2)
25.08	3.5500	10.5	(1,-1,0,2)
29.85	2.9932	39.5	(1,1,-2,0)
29.85	2.9932	79.1	(2,-1,-1,0)
32.54	2.7521	100.0	(1,0,-1,3)
32.54	2.7521	50.0	(1,-1,0,3)
34.60	2.5922	15.5	(2,0,-2,0)
34.60	2.5922	7.8	(2,-2,0,0)
35.19	2.5502	35.7	(1,1,-2,2)
35.19	2.5502	71.4	(2,-1,-1,2)
35.85	2.5050	29.4	(2,0,-2,1)
35.85	2.5050	14.7	(2,-2,0,1)
36.91	2.4355	1.2	(0,0,0,4)
39.38	2.2883	1.6	(2,0,-2,2)
40.94	2.2044	1.5	(1,0,-1,4)
44.73	2.0259	20.2	(2,0,-2,3)
44.73	2.0259	10.1	(2,-2,0,3)
46.34	1.9595	3.3	(2,1,-3,0)
46.34	1.9595	3.3	(3,-1,-2,0)

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Energy Properties

Formation Energy/atom

-0.03293

eV/atom

Energy/atom

-2.64248

eV/atom

Energy above Hull

0.0064

eV/atom

Uncorrected Energy

-14.1520

eV/atom

Volume/atom

25.20

Å³

c/a Ratio

1.6274

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0039

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.783

Family

Mg-based Alloy

Matrix Element

Mg · 0.667

Related Tasks

Related computation task IDs (3)

aaacboxb aaadswtt aaaelbmi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30607

Reference Citation

The crystal structure and related material properties of ErMg2 were obtained from the Materials Project database (MP-ID: mp-30607, 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_ErMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98640816
_cell_length_b   5.98640828
_cell_length_c   9.74210354
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99993600
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErMg2
_chemical_formula_sum   'Er4 Mg8'
_cell_volume   302.35441192
_cell_formula_units_Z   4
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
  Er  Er0  1  0.33333300  0.66666700  0.43444208  1.0
  Er  Er1  1  0.66666700  0.33333300  0.93444208  1.0
  Er  Er2  1  0.66666700  0.33333300  0.56555792  1.0
  Er  Er3  1  0.33333300  0.66666700  0.06555792  1.0
  Mg  Mg4  1  0.17102172  0.34204344  0.75000000  1.0
  Mg  Mg5  1  0.82897828  0.17102172  0.25000000  1.0
  Mg  Mg6  1  0.34204344  0.17102172  0.25000000  1.0
  Mg  Mg7  1  0.65795656  0.82897828  0.75000000  1.0
  Mg  Mg8  1  0.00000000  -0.00000000  -0.00000000  1.0
  Mg  Mg9  1  0.00000000  -0.00000000  0.50000000  1.0
  Mg  Mg10  1  0.82897828  0.65795656  0.25000000  1.0
  Mg  Mg11  1  0.17102172  0.82897828  0.75000000  1.0

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