TbY3C2Cl3
高熵材料 HEAMP-ID: mp-3294327 · Space group: Pnma (#62)
Basic Information
Formula
TbY3C2Cl3
MP-ID
mp-3294327
Elements
4
Sites
36
Density
4.9045
g/cm³
Volume
753.02
ų
Cell a
3.6549
Å
Cell b
10.4993
Å
Cell c
19.6234
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.01 | 9.8117 | 12.8 | (0,0,2) |
| 9.55 | 9.2575 | 53.8 | (0,1,1) |
| 12.35 | 7.1687 | 36.7 | (0,1,2) |
| 15.96 | 5.5518 | 1.2 | (0,1,3) |
| 18.08 | 4.9058 | 2.6 | (0,0,4) |
| 19.98 | 4.4446 | 17.0 | (0,1,4) |
| 24.21 | 3.6762 | 1.1 | (0,1,5) |
| 25.86 | 3.4454 | 8.3 | (0,3,1) |
| 26.21 | 3.3995 | 20.3 | (1,1,1) |
| 27.05 | 3.2964 | 1.2 | (0,3,2) |
| 27.39 | 3.2561 | 11.3 | (1,1,2) |
| 27.96 | 3.1906 | 5.7 | (1,0,3) |
| 28.39 | 3.1434 | 33.5 | (0,2,5) |
| 28.59 | 3.1226 | 2.9 | (0,1,6) |
| 28.93 | 3.0858 | 3.7 | (0,3,3) |
| 29.79 | 2.9995 | 47.4 | (1,2,0) |
| 30.14 | 2.9651 | 1.4 | (1,2,1) |
| 31.18 | 2.8685 | 13.4 | (1,2,2) |
| 31.40 | 2.8491 | 4.9 | (0,3,4) |
| 31.70 | 2.8230 | 7.0 | (1,1,4) |
| 32.25 | 2.7759 | 1.2 | (0,2,6) |
| 33.07 | 2.7085 | 6.8 | (0,1,7) |
| 33.50 | 2.6747 | 100.0 | (1,0,5) |
| 34.16 | 2.6248 | 53.4 | (0,4,0) |
Energy Properties
Formation Energy/atom
-1.58705
eV/atom
Energy/atom
-16.08917
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.0892
eV/atom
Volume/atom
20.92
ų
c/a Ratio
5.3691
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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
Y · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.222
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3108
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8979
J/mol·K
Ω Parameter
0.5953
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.280%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8868
smaller = more stable mixing
VEC
4.556
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.891
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9455
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294327
Reference Citation
The crystal structure and related material properties of TbY3C2Cl3 were obtained from the Materials Project database (MP-ID: mp-3294327, 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
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Raw CIF Data
# generated using pymatgen
data_TbY3C2Cl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65488401
_cell_length_b 10.49931566
_cell_length_c 19.62336994
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbY3C2Cl3
_chemical_formula_sum 'Tb4 Y12 C8 Cl12'
_cell_volume 753.02289878
_cell_formula_units_Z 4
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
Tb Tb0 1 0.25000000 0.13918795 0.57251168 1.0
Tb Tb1 1 0.25000000 0.63918795 0.92748832 1.0
Tb Tb2 1 0.75000000 0.86081205 0.42748832 1.0
Tb Tb3 1 0.75000000 0.36081205 0.07251168 1.0
Y Y4 1 0.25000000 0.63563245 0.75646800 1.0
Y Y5 1 0.25000000 0.13563245 0.74353200 1.0
Y Y6 1 0.75000000 0.36436755 0.24353200 1.0
Y Y7 1 0.75000000 0.86436755 0.25646800 1.0
Y Y8 1 0.25000000 0.10225401 0.33277626 1.0
Y Y9 1 0.25000000 0.60225401 0.16722374 1.0
Y Y10 1 0.75000000 0.89774599 0.66722374 1.0
Y Y11 1 0.75000000 0.39774599 0.83277626 1.0
Y Y12 1 0.25000000 0.12535149 0.16501723 1.0
Y Y13 1 0.25000000 0.62535149 0.33498277 1.0
Y Y14 1 0.75000000 0.87464851 0.83498277 1.0
Y Y15 1 0.75000000 0.37464851 0.66501723 1.0
C C16 1 0.25000000 0.86512895 0.34874294 1.0
C C17 1 0.25000000 0.36512895 0.15125706 1.0
C C18 1 0.75000000 0.13487105 0.65125706 1.0
C C19 1 0.75000000 0.63487105 0.84874294 1.0
C C20 1 0.25000000 0.38647869 0.75074291 1.0
C C21 1 0.25000000 0.88647869 0.74925709 1.0
C C22 1 0.75000000 0.61352131 0.24925709 1.0
C C23 1 0.75000000 0.11352131 0.25074291 1.0
Cl Cl24 1 0.25000000 0.37659908 0.95238161 1.0
Cl Cl25 1 0.25000000 0.87659908 0.54761839 1.0
Cl Cl26 1 0.75000000 0.62340092 0.04761839 1.0
Cl Cl27 1 0.75000000 0.12340092 0.45238161 1.0
Cl Cl28 1 0.25000000 0.88934072 0.94389985 1.0
Cl Cl29 1 0.25000000 0.38934072 0.55610015 1.0
Cl Cl30 1 0.75000000 0.11065928 0.05610015 1.0
Cl Cl31 1 0.75000000 0.61065928 0.44389985 1.0
Cl Cl32 1 0.25000000 0.36236936 0.35392617 1.0
Cl Cl33 1 0.25000000 0.86236936 0.14607383 1.0
Cl Cl34 1 0.75000000 0.63763064 0.64607383 1.0
Cl Cl35 1 0.75000000 0.13763064 0.85392617 1.0
