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TmMg(ZnRh)2

高熵材料 HEA

MP-ID: mp-3250586 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
TmMg(ZnRh)2
MP-ID
mp-3250586
Elements
4
Sites
6
Density
8.9049
g/cm³
Volume
98.81
ų
Cell a
5.0384
Å
Cell b
5.1410
Å
Cell c
5.1410
Å
α Angle
66.17
°
β Angle
60.66
°
γ Angle
60.66
°
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
20.29 4.3760 15.2 (0,1,0)
21.75 4.0869 35.6 (1,1,1)
23.73 3.7494 14.2 (1,0,1)
23.73 3.7494 14.2 (1,1,0)
25.49 3.4939 13.3 (0,1,1)
31.89 2.8064 5.3 (0,1,-1)
35.11 2.5561 19.6 (1,1,2)
35.11 2.5561 19.6 (1,2,1)
35.64 2.5192 17.3 (2,1,1)
38.93 2.3135 100.0 (1,2,0)
41.26 2.1880 28.0 (0,0,2)
41.26 2.1880 28.0 (0,2,0)
41.35 2.1833 30.7 (2,1,2)
41.35 2.1833 30.7 (2,2,1)
42.00 2.1514 24.1 (0,2,1)
42.77 2.1143 21.7 (1,2,2)
42.77 2.1143 21.7 (1,-1,-1)
44.33 2.0434 33.8 (2,2,2)
48.56 1.8747 2.6 (2,0,2)
48.56 1.8747 2.6 (2,2,0)
50.50 1.8073 1.5 (0,2,-1)
52.15 1.7539 3.4 (1,2,-1)
52.37 1.7470 2.7 (0,2,2)
54.33 1.6887 1.4 (1,0,-2)
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Energy Properties

Formation Energy/atom
-0.64375
eV/atom
Energy/atom
-18.20776
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.2078
eV/atom
Volume/atom
16.47
ų
c/a Ratio
1.0204

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.333
Element Family
3d-TM
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
1.1248
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.280%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4132
smaller = more stable mixing
VEC
9.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.088
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahcyoo

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3250586
Reference Citation

The crystal structure and related material properties of TmMg(ZnRh)2 were obtained from the Materials Project database (MP-ID: mp-3250586, 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_TmMg(ZnRh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03839900
_cell_length_b   5.14099405
_cell_length_c   5.14099501
_cell_angle_alpha   66.17088212
_cell_angle_beta   60.65797495
_cell_angle_gamma   60.65798494
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmMg(ZnRh)2
_chemical_formula_sum   'Tm1 Mg1 Zn2 Rh2'
_cell_volume   98.80696129
_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
  Tm  Tm0  1  0.26187971  0.23812029  0.23812029  1.0
  Mg  Mg1  1  0.00169755  0.99830245  0.99830245  1.0
  Zn  Zn2  1  0.12158191  0.62953719  0.62953719  1.0
  Zn  Zn3  1  0.61934371  0.62953719  0.62953719  1.0
  Rh  Rh4  1  0.62274857  0.62771519  0.12678868  1.0
  Rh  Rh5  1  0.62274857  0.12678868  0.62771519  1.0
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