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ErTm(GaRu)2

高熵材料 HEA

MP-ID: mp-3251021 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
ErTm(GaRu)2
MP-ID
mp-3251021
Elements
4
Sites
6
Density
10.6766
g/cm³
Volume
105.42
ų
Cell a
5.2309
Å
Cell b
5.2300
Å
Cell c
5.2300
Å
α Angle
118.17
°
β Angle
115.49
°
γ Angle
95.59
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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)
2θd (Å)Ihkl
20.31 4.3716 15.2 (1,0,0)
20.32 4.3706 15.1 (0,1,-1)
32.07 2.7913 32.2 (1,-1,1)
33.34 2.6871 59.9 (1,-1,-1)
34.47 2.6021 76.6 (1,1,0)
34.47 2.6017 76.5 (1,1,-2)
38.53 2.3364 46.3 (1,0,1)
38.53 2.3364 46.3 (2,-1,0)
38.54 2.3360 46.4 (0,1,-2)
38.54 2.3360 46.4 (1,-2,1)
39.36 2.2892 80.1 (0,1,1)
39.36 2.2891 40.0 (1,0,-2)
39.36 2.2891 40.0 (1,-2,0)
41.30 2.1858 36.3 (2,0,0)
41.31 2.1853 36.2 (0,2,-2)
41.82 2.1602 20.6 (2,1,-1)
41.83 2.1598 20.6 (1,2,-2)
42.08 2.1473 100.0 (2,1,-2)
42.34 2.1345 35.0 (2,0,-2)
50.75 1.7989 1.5 (2,-1,1)
50.76 1.7987 1.4 (1,-2,2)
53.86 1.7021 1.5 (2,1,0)
54.08 1.6957 2.7 (1,1,1)
54.09 1.6954 1.3 (1,1,-3)
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Energy Properties

Formation Energy/atom
-0.63998
eV/atom
Energy/atom
-24.43683
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.4368
eV/atom
Volume/atom
17.57
ų
c/a Ratio
0.9998

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0341
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000320
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.333
Element Family
PostTransition-Noble
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
19.5003
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.903%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3921
smaller = more stable mixing
VEC
7.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.892
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahczfh

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251021
Reference Citation

The crystal structure and related material properties of ErTm(GaRu)2 were obtained from the Materials Project database (MP-ID: mp-3251021, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_ErTm(GaRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23089053
_cell_length_b   5.22996520
_cell_length_c   5.22996560
_cell_angle_alpha   118.16597031
_cell_angle_beta   115.49435600
_cell_angle_gamma   95.59276156
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErTm(GaRu)2
_chemical_formula_sum   'Er1 Tm1 Ga2 Ru2'
_cell_volume   105.41549575
_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
  Er  Er0  1  0.61142558  0.86148820  0.74993738  1.0
  Tm  Tm1  1  0.38903390  0.13896805  0.25006685  1.0
  Ga  Ga2  1  0.99998609  0.50040756  0.00042482  1.0
  Ga  Ga3  1  0.99998609  0.99956127  0.49957853  1.0
  Ru  Ru4  1  0.49949819  0.49978905  0.99970813  1.0
  Ru  Ru5  1  0.00007115  0.49978586  0.50028529  1.0
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