Navigation

HEAS Data Platform · Materials Science Database

TmSc2GeSe2

高熵材料 HEA

MP-ID: mp-3250610 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula
TmSc2GeSe2
MP-ID
mp-3250610
Elements
4
Sites
6
Density
6.2685
g/cm³
Volume
129.65
ų
Cell a
6.8340
Å
Cell b
6.8340
Å
Cell c
6.8340
Å
α Angle
146.63
°
β Angle
131.82
°
γ Angle
59.87
°
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
14.96 5.9222 17.0 (1,1,-1)
17.57 5.0472 23.1 (1,0,0)
23.89 3.7248 12.2 (1,0,-1)
30.18 2.9611 3.8 (2,2,-2)
31.71 2.8218 19.6 (2,0,-1)
32.09 2.7895 51.1 (1,-1,1)
32.16 2.7831 100.0 (2,1,-2)
35.57 2.5236 2.2 (2,0,0)
35.57 2.5236 2.2 (0,2,-2)
40.40 2.2328 1.6 (2,-1,0)
40.40 2.2328 4.9 (1,-2,1)
41.41 2.1805 3.6 (3,2,-2)
41.41 2.1805 3.6 (2,3,-3)
41.49 2.1764 2.1 (2,2,-1)
44.63 2.0305 1.4 (3,1,-1)
44.63 2.0305 1.4 (1,3,-3)
44.69 2.0280 2.4 (3,2,-3)
45.97 1.9741 17.4 (3,3,-3)
46.07 1.9702 36.0 (3,0,-1)
46.07 1.9702 36.0 (0,3,-2)
46.28 1.9619 18.0 (1,-1,-1)
48.91 1.8624 1.9 (2,0,-2)
49.62 1.8372 1.7 (2,-1,1)
49.87 1.8286 3.4 (2,-1,-1)
Get direct link

Energy Properties

Formation Energy/atom
-1.64826
eV/atom
Energy/atom
-18.38378
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.3838
eV/atom
Volume/atom
21.61
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
Sc · 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
1.5701
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.294%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5546
smaller = more stable mixing
VEC
5.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.972
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahcypm

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3250610
Reference Citation

The crystal structure and related material properties of TmSc2GeSe2 were obtained from the Materials Project database (MP-ID: mp-3250610, 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_TmSc2GeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83400035
_cell_length_b   6.83399935
_cell_length_c   6.83399953
_cell_angle_alpha   146.63325916
_cell_angle_beta   131.81845527
_cell_angle_gamma   59.87158024
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmSc2GeSe2
_chemical_formula_sum   'Tm1 Sc2 Ge1 Se2'
_cell_volume   129.64573853
_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  0.00000000  0.00000000  0.00000000  1.0
  Sc  Sc1  1  0.34460013  0.34460013  1.00000000  1.0
  Sc  Sc2  1  0.65539987  0.65539987  0.00000000  1.0
  Ge  Ge3  1  0.50000000  0.00000000  0.50000000  1.0
  Se  Se4  1  0.17398452  0.67398452  0.50000000  1.0
  Se  Se5  1  0.82601548  0.32601548  0.50000000  1.0
Get direct link