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HoTm2SiSe2

高熵材料 HEA

MP-ID: mp-3251152 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula
HoTm2SiSe2
MP-ID
mp-3251152
Elements
4
Sites
6
Density
8.1493
g/cm³
Volume
140.35
ų
Cell a
7.0263
Å
Cell b
7.0263
Å
Cell c
7.0263
Å
α Angle
146.54
°
β Angle
132.22
°
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
23.17 3.8391 2.3 (1,0,-1)
26.95 3.3079 28.5 (1,2,-2)
27.05 3.2968 29.5 (1,-1,0)
29.29 3.0489 1.6 (2,2,-2)
30.83 2.9001 2.0 (2,0,-1)
30.83 2.9001 2.0 (0,2,-1)
31.19 2.8672 100.0 (2,1,-2)
31.44 2.8454 50.1 (1,-1,1)
39.42 2.2860 1.2 (2,-1,0)
40.23 2.2419 3.2 (2,3,-3)
43.50 2.0802 1.1 (1,3,-3)
44.58 2.0326 17.5 (3,3,-3)
44.82 2.0223 18.8 (1,-1,-1)
44.88 2.0197 54.9 (3,0,-1)
44.88 2.0197 18.3 (2,1,0)
52.92 1.7302 8.3 (3,3,-4)
53.08 1.7254 4.6 (3,0,-2)
53.08 1.7254 4.6 (0,3,-1)
53.29 1.7190 4.6 (0,3,-3)
53.34 1.7174 4.8 (2,-2,1)
55.56 1.6539 18.2 (2,4,-4)
55.77 1.6484 19.7 (2,-2,0)
65.06 1.4336 5.7 (4,2,-4)
65.06 1.4336 5.7 (2,4,-2)
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Energy Properties

Formation Energy/atom
-1.70414
eV/atom
Energy/atom
-25.12419
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.1242
eV/atom
Volume/atom
23.39
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
Tm · 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
0.5865
smaller = more stable mixing
VEC
8.167
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)
aaahczki

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251152
Reference Citation

The crystal structure and related material properties of HoTm2SiSe2 were obtained from the Materials Project database (MP-ID: mp-3251152, 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_HoTm2SiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02630087
_cell_length_b   7.02630049
_cell_length_c   7.02630096
_cell_angle_alpha   146.54453015
_cell_angle_beta   132.22276957
_cell_angle_gamma   59.58035759
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoTm2SiSe2
_chemical_formula_sum   'Ho1 Tm2 Si1 Se2'
_cell_volume   140.35388163
_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
  Ho  Ho0  1  0.50000000  0.00000000  0.50000000  1.0
  Tm  Tm1  1  0.84411511  0.34411511  0.50000000  1.0
  Tm  Tm2  1  0.15588489  0.65588489  0.50000000  1.0
  Si  Si3  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se4  1  0.67108182  0.67108182  1.00000000  1.0
  Se  Se5  1  0.32891818  0.32891818  0.00000000  1.0
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