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DyTm(FeOs)2

高熵材料 HEA

MP-ID: mp-3251268 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
DyTm(FeOs)2
MP-ID
mp-3251268
Elements
4
Sites
6
Density
13.3604
g/cm³
Volume
102.36
ų
Cell a
5.2313
Å
Cell b
5.2648
Å
Cell c
5.2648
Å
α Angle
59.38
°
β Angle
60.21
°
γ Angle
60.21
°
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
20.70 4.2913 28.9 (1,0,0)
20.74 4.2826 9.1 (0,0,1)
20.74 4.2826 9.1 (0,1,0)
23.72 3.7518 29.6 (0,1,1)
34.06 2.6321 21.9 (1,0,-1)
34.06 2.6321 65.8 (1,2,1)
34.28 2.6156 67.8 (2,1,1)
34.39 2.6078 1.1 (0,1,-1)
39.95 2.2565 100.0 (1,-1,-1)
39.98 2.2553 30.2 (0,2,1)
40.41 2.2322 31.8 (2,1,0)
40.41 2.2322 31.8 (2,1,2)
40.48 2.2285 92.2 (1,1,-1)
40.48 2.2285 92.2 (1,0,2)
42.11 2.1457 52.5 (2,0,0)
42.20 2.1413 28.3 (0,0,2)
42.20 2.1413 28.3 (0,2,0)
48.53 1.8759 2.0 (0,2,2)
49.35 1.8467 1.9 (2,2,0)
49.35 1.8467 1.9 (2,0,2)
53.66 1.7080 2.0 (2,3,2)
53.72 1.7064 2.0 (1,3,1)
53.99 1.6985 2.4 (3,1,1)
54.15 1.6936 1.7 (0,2,-1)
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Energy Properties

Formation Energy/atom
-0.31222
eV/atom
Energy/atom
-33.96223
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.9622
eV/atom
Volume/atom
17.06
ų
c/a Ratio
1.0064

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.0253
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.049090
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 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
3.6817
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.654%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3976
smaller = more stable mixing
VEC
9.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.872
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahczou

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251268
Reference Citation

The crystal structure and related material properties of DyTm(FeOs)2 were obtained from the Materials Project database (MP-ID: mp-3251268, 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_DyTm(FeOs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23125612
_cell_length_b   5.26475759
_cell_length_c   5.26475756
_cell_angle_alpha   59.38193907
_cell_angle_beta   60.21028890
_cell_angle_gamma   60.21027004
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyTm(FeOs)2
_chemical_formula_sum   'Dy1 Tm1 Fe2 Os2'
_cell_volume   102.36192547
_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
  Dy  Dy0  1  0.25225083  0.24774917  0.24774917  1.0
  Tm  Tm1  1  0.99746524  0.00253476  0.00253476  1.0
  Fe  Fe2  1  0.12453226  0.62501939  0.62501939  1.0
  Fe  Fe3  1  0.62542996  0.62501939  0.62501939  1.0
  Os  Os4  1  0.62516086  0.62477162  0.12490566  1.0
  Os  Os5  1  0.62516086  0.12490566  0.62477162  1.0
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