CeTl2P2S7
高熵材料 HEAMP-ID: mp-638100 · Space group: P2_1/c (#14)
Basic Information
Formula
CeTl2P2S7
MP-ID
mp-638100
Elements
4
Sites
48
Density
4.3981
g/cm³
Volume
1,261.46
ų
Cell a
6.7872
Å
Cell b
9.3987
Å
Cell c
19.9484
Å
α Angle
97.56
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 8.94 | 9.8875 | 1.7 | (0,0,2) |
| 15.41 | 5.7496 | 3.9 | (0,1,-3) |
| 17.47 | 5.0754 | 7.1 | (0,1,3) |
| 17.87 | 4.9629 | 3.6 | (1,1,-2) |
| 18.77 | 4.7286 | 100.0 | (1,0,3) |
| 19.05 | 4.6585 | 14.5 | (0,2,0) |
| 19.10 | 4.6467 | 1.9 | (1,1,2) |
| 19.97 | 4.4458 | 20.4 | (0,2,-2) |
| 20.24 | 4.3871 | 1.4 | (1,1,-3) |
| 23.11 | 3.8494 | 6.9 | (1,2,-1) |
| 23.27 | 3.8228 | 8.3 | (1,1,-4) |
| 24.08 | 3.6961 | 45.2 | (1,2,1) |
| 24.47 | 3.6377 | 1.5 | (0,2,-4) |
| 25.17 | 3.5387 | 3.9 | (1,1,4) |
| 25.54 | 3.4872 | 33.1 | (1,2,-3) |
| 25.60 | 3.4796 | 14.9 | (0,1,5) |
| 26.26 | 3.3936 | 43.6 | (2,0,0) |
| 27.05 | 3.2958 | 18.2 | (0,0,6) |
| 27.98 | 3.1887 | 1.4 | (2,1,0) |
| 27.99 | 3.1875 | 36.7 | (0,2,4) |
| 28.13 | 3.1722 | 17.3 | (1,2,3) |
| 28.50 | 3.1319 | 4.0 | (0,3,-1) |
| 30.54 | 2.9271 | 1.5 | (1,1,-6) |
| 30.59 | 2.9225 | 1.8 | (2,1,-3) |
Energy Properties
Formation Energy/atom
-1.01871
eV/atom
Energy/atom
-5.22476
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-4.9313
eV/atom
Volume/atom
26.28
ų
c/a Ratio
2.9391
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.9991
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.003170
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.583
Element Family
Metalloid-Nonmetal
Solute Fraction
0.417
Interstitial Fraction
0.167
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1187
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3012
J/mol·K
Ω Parameter
0.0722
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.220%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4862
smaller = more stable mixing
VEC
5.083
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-59.860
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8070
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-638100
Reference Citation
The crystal structure and related material properties of CeTl2P2S7 were obtained from the Materials Project database (MP-ID: mp-638100, 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_CeTl2P2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78721845
_cell_length_b 9.39871351
_cell_length_c 19.94837811
_cell_angle_alpha 97.56144034
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeTl2P2S7
_chemical_formula_sum 'Ce4 Tl8 P8 S28'
_cell_volume 1261.46391186
_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
Ce Ce0 1 0.52420684 0.68618897 0.34780083 1.0
Ce Ce1 1 0.02420684 0.81381103 0.15219917 1.0
Ce Ce2 1 0.47579316 0.31381103 0.65219917 1.0
Ce Ce3 1 0.97579316 0.18618897 0.84780083 1.0
Tl Tl4 1 0.00858413 0.63649231 0.81408732 1.0
Tl Tl5 1 0.51366529 0.74446768 0.99021824 1.0
Tl Tl6 1 0.98633471 0.24446768 0.49021824 1.0
Tl Tl7 1 0.49141587 0.13649231 0.31408732 1.0
Tl Tl8 1 0.48633471 0.25553232 0.00978176 1.0
Tl Tl9 1 0.99141587 0.36350769 0.18591268 1.0
Tl Tl10 1 0.50858413 0.86350769 0.68591268 1.0
Tl Tl11 1 0.01366529 0.75553232 0.50978176 1.0
P P12 1 0.48904492 0.59775758 0.16606835 1.0
P P13 1 0.99310513 0.07991458 0.04693920 1.0
P P14 1 0.98904492 0.90224242 0.33393165 1.0
P P15 1 0.01095508 0.09775758 0.66606835 1.0
P P16 1 0.50689487 0.57991458 0.54693920 1.0
P P17 1 0.49310513 0.42008542 0.45306080 1.0
P P18 1 0.51095508 0.40224242 0.83393165 1.0
P P19 1 0.00689487 0.92008542 0.95306080 1.0
S S20 1 0.75639838 0.02498392 0.09942669 1.0
S S21 1 0.74360162 0.52498392 0.59942669 1.0
S S22 1 0.25639838 0.47501608 0.40057331 1.0
S S23 1 0.49868575 0.54221977 0.76516765 1.0
S S24 1 0.44233538 0.80379026 0.21672962 1.0
S S25 1 0.73808139 0.58257752 0.10719930 1.0
S S26 1 0.74047179 0.45323567 0.39968367 1.0
S S27 1 0.23808139 0.91742248 0.39280070 1.0
S S28 1 0.75952821 0.95323567 0.89968367 1.0
S S29 1 0.47931391 0.23099404 0.48852599 1.0
S S30 1 0.94233538 0.69620974 0.28327038 1.0
S S31 1 0.97931391 0.26900596 0.01147401 1.0
S S32 1 0.26191861 0.41742248 0.89280070 1.0
S S33 1 0.24047179 0.04676433 0.10031633 1.0
S S34 1 0.24689096 0.05347055 0.60209225 1.0
S S35 1 0.75310904 0.94652945 0.39790775 1.0
S S36 1 0.25310904 0.55347055 0.10209225 1.0
S S37 1 0.25952821 0.54676433 0.60031633 1.0
S S38 1 0.99868575 0.95778023 0.73483235 1.0
S S39 1 0.76191861 0.08257752 0.60719930 1.0
S S40 1 0.05766462 0.30379026 0.71672962 1.0
S S41 1 0.52068609 0.76900596 0.51147401 1.0
S S42 1 0.00131425 0.04221977 0.26516765 1.0
S S43 1 0.02068609 0.73099404 0.98852599 1.0
S S44 1 0.55766462 0.19620974 0.78327038 1.0
S S45 1 0.50131425 0.45778023 0.23483235 1.0
S S46 1 0.74689096 0.44652945 0.89790775 1.0
S S47 1 0.24360162 0.97501608 0.90057331 1.0
