ErMg3
Traditional Materials TRAMP-ID: mp-1184313 · Space group: P6_3/mmc (#194)
Basic Information
Formula
ErMg3
MP-ID
mp-1184313
Elements
2
Sites
8
Density
4.0914
g/cm³
Volume
194.96
ų
Cell a
6.6134
Å
Cell b
6.6134
Å
Cell c
5.1471
Å
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
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.47 | 5.7273 | 19.7 | (1,-1,0,0) |
| 15.47 | 5.7273 | 39.5 | (1,0,-1,0) |
| 23.23 | 3.8283 | 50.0 | (1,-1,0,1) |
| 23.23 | 3.8283 | 100.0 | (1,0,-1,1) |
| 26.96 | 3.3067 | 45.7 | (2,-1,-1,0) |
| 26.96 | 3.3067 | 22.8 | (1,1,-2,0) |
| 31.23 | 2.8637 | 12.0 | (2,-2,0,0) |
| 31.23 | 2.8637 | 24.0 | (2,0,-2,0) |
| 34.86 | 2.5736 | 35.7 | (0,0,0,2) |
| 35.89 | 2.5024 | 49.5 | (2,-2,0,1) |
| 35.89 | 2.5024 | 98.9 | (2,0,-2,1) |
| 38.34 | 2.3475 | 4.3 | (1,-1,0,2) |
| 38.34 | 2.3475 | 8.7 | (1,0,-1,2) |
| 41.73 | 2.1647 | 4.0 | (3,-2,-1,0) |
| 41.73 | 2.1647 | 4.0 | (3,-1,-2,0) |
| 41.73 | 2.1647 | 4.0 | (2,1,-3,0) |
| 44.62 | 2.0309 | 24.0 | (2,-1,-1,2) |
| 44.62 | 2.0309 | 12.0 | (1,1,-2,2) |
| 45.45 | 1.9954 | 16.5 | (3,-2,-1,1) |
| 45.45 | 1.9954 | 16.5 | (3,-1,-2,1) |
| 45.45 | 1.9954 | 16.5 | (2,1,-3,1) |
| 47.50 | 1.9142 | 7.4 | (2,-2,0,2) |
| 47.50 | 1.9142 | 14.8 | (2,0,-2,2) |
| 47.63 | 1.9091 | 5.0 | (3,-3,0,0) |
Energy Properties
Formation Energy/atom
-0.02389
eV/atom
Energy/atom
-2.38868
eV/atom
Energy above Hull
0.0092
eV/atom
Uncorrected Energy
-11.6523
eV/atom
Volume/atom
24.37
ų
c/a Ratio
0.7783
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0003
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
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
A
Score
0.800
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184313
Reference Citation
The crystal structure and related material properties of ErMg3 were obtained from the Materials Project database (MP-ID: mp-1184313, 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_ErMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61334618
_cell_length_b 6.61334618
_cell_length_c 5.14711550
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00008628
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMg3
_chemical_formula_sum 'Er2 Mg6'
_cell_volume 194.95603429
_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
Er Er0 1 0.66666700 0.33333300 0.25000000 1.0
Er Er1 1 0.33333300 0.66666700 0.75000000 1.0
Mg Mg2 1 0.16378909 0.32757817 0.25000000 1.0
Mg Mg3 1 0.16378909 0.83621091 0.25000000 1.0
Mg Mg4 1 0.67242183 0.83621091 0.25000000 1.0
Mg Mg5 1 0.32757817 0.16378909 0.75000000 1.0
Mg Mg6 1 0.83621091 0.16378909 0.75000000 1.0
Mg Mg7 1 0.83621091 0.67242183 0.75000000 1.0
