Basic Information
Formula
Eu(MgH3)2
MP-ID
mp-643738
Elements
3
Sites
9
Density
3.0982
g/cm³
Volume
110.74
ų
Cell a
3.7276
Å
Cell b
3.7276
Å
Cell c
7.9700
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 11.10 | 7.9700 | 100.0 | (0,0,1) |
| 22.31 | 3.9850 | 9.5 | (0,0,2) |
| 23.87 | 3.7276 | 7.6 | (0,1,0) |
| 23.87 | 3.7276 | 7.6 | (1,0,0) |
| 26.40 | 3.3766 | 16.7 | (0,1,-1) |
| 26.40 | 3.3765 | 16.7 | (1,0,1) |
| 26.40 | 3.3765 | 16.7 | (1,0,-1) |
| 26.40 | 3.3765 | 16.7 | (0,1,1) |
| 32.90 | 2.7223 | 14.7 | (0,1,-2) |
| 32.90 | 2.7223 | 14.7 | (1,0,2) |
| 32.90 | 2.7223 | 14.7 | (1,0,-2) |
| 32.90 | 2.7222 | 14.7 | (0,1,2) |
| 33.74 | 2.6567 | 10.1 | (0,0,3) |
| 34.01 | 2.6358 | 13.8 | (1,-1,0) |
| 34.01 | 2.6358 | 13.8 | (1,1,0) |
| 35.88 | 2.5025 | 6.1 | (1,-1,1) |
| 35.88 | 2.5025 | 6.1 | (1,1,-1) |
| 35.88 | 2.5025 | 6.1 | (1,-1,-1) |
| 35.88 | 2.5025 | 6.1 | (1,1,1) |
| 41.06 | 2.1984 | 2.5 | (1,-1,2) |
| 41.06 | 2.1984 | 2.5 | (1,1,-2) |
| 41.06 | 2.1984 | 2.5 | (1,1,2) |
| 41.06 | 2.1984 | 2.5 | (1,-1,-2) |
| 41.75 | 2.1634 | 3.3 | (0,1,-3) |
Energy Properties
Formation Energy/atom
-0.43500
eV/atom
Energy/atom
-4.20390
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.9282
eV/atom
Volume/atom
12.30
ų
c/a Ratio
2.1381
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.063210
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.667
Element Family
Alkali-AlkEarth
Solute Fraction
0.333
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
93.311%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4379
smaller = more stable mixing
VEC
1.889
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-643738
Reference Citation
The crystal structure and related material properties of Eu(MgH3)2 were obtained from the Materials Project database (MP-ID: mp-643738, 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_Eu(MgH3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72759166
_cell_length_b 3.72759382
_cell_length_c 7.96996027
_cell_angle_alpha 90.00082094
_cell_angle_beta 89.99978989
_cell_angle_gamma 90.00015586
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(MgH3)2
_chemical_formula_sum 'Eu1 Mg2 H6'
_cell_volume 110.74218060
_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
Eu Eu0 1 0.99999923 0.00000276 -0.00000225 1.0
Mg Mg1 1 0.50000967 0.49997028 0.72632755 1.0
Mg Mg2 1 0.49998714 0.50003754 0.27366757 1.0
H H3 1 0.50000520 0.99998284 0.79189876 1.0
H H4 1 0.00000642 0.49998540 0.79189875 1.0
H H5 1 0.49999332 0.00001835 0.20810747 1.0
H H6 1 0.99999348 0.50001908 0.20810735 1.0
H H7 1 0.50000193 0.49999451 0.00000060 1.0
H H8 1 0.50000362 0.49998824 0.49999719 1.0
