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TmLu2SiSe2

高熵材料 HEA

MP-ID: mp-3250917 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula
TmLu2SiSe2
MP-ID
mp-3250917
Elements
4
Sites
6
Density
8.5621
g/cm³
Volume
136.70
ų
Cell a
6.9642
Å
Cell b
6.9642
Å
Cell c
6.9642
Å
α Angle
146.53
°
β Angle
132.24
°
γ Angle
59.58
°
Space Group
Immm
Point Group
mmm
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
23.37 3.8070 1.2 (1,0,-1)
23.37 3.8070 1.2 (0,1,0)
27.20 3.2783 15.0 (2,1,-1)
27.20 3.2783 15.0 (1,2,-2)
27.28 3.2686 31.2 (1,-1,0)
29.56 3.0219 1.7 (2,2,-2)
31.11 2.8751 4.2 (2,0,-1)
31.47 2.8427 100.0 (2,1,-2)
31.74 2.8195 50.1 (1,-1,1)
40.60 2.2219 1.7 (3,2,-2)
40.60 2.2219 1.7 (2,3,-3)
45.00 2.0146 17.3 (3,3,-3)
45.21 2.0056 18.8 (1,-1,-1)
45.30 2.0018 36.5 (3,0,-1)
45.30 2.0018 36.5 (0,3,-2)
53.42 1.7150 2.1 (4,2,-3)
53.42 1.7150 6.4 (3,3,-2)
53.57 1.7108 9.8 (3,0,-2)
53.82 1.7034 2.4 (3,0,0)
53.82 1.7034 2.4 (0,3,-3)
53.86 1.7020 2.5 (2,-2,1)
53.86 1.7020 2.5 (1,-1,2)
56.11 1.6392 9.0 (4,2,-2)
56.11 1.6392 9.0 (2,4,-4)
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Energy Properties

Formation Energy/atom
-1.65697
eV/atom
Energy/atom
-26.43658
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.4366
eV/atom
Volume/atom
22.78
ų
c/a Ratio
1.0000

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
Lu · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.167
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
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.418%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5772
smaller = more stable mixing
VEC
4.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahczbh

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3250917
Reference Citation

The crystal structure and related material properties of TmLu2SiSe2 were obtained from the Materials Project database (MP-ID: mp-3250917, 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_TmLu2SiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96415847
_cell_length_b   6.96415733
_cell_length_c   6.96415741
_cell_angle_alpha   146.52522137
_cell_angle_beta   132.23599057
_cell_angle_gamma   59.58135081
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmLu2SiSe2
_chemical_formula_sum   'Tm1 Lu2 Si1 Se2'
_cell_volume   136.70302531
_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  0.50000000  0.00000000  0.50000000  1.0
  Lu  Lu1  1  0.84488710  0.34488710  0.50000000  1.0
  Lu  Lu2  1  0.15511290  0.65511290  0.50000000  1.0
  Si  Si3  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se4  1  0.67117952  0.67117952  1.00000000  1.0
  Se  Se5  1  0.32882048  0.32882048  0.00000000  1.0
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