La4Re11Si8Tc5
高熵材料 HEAMP-ID: mp-3296224 · Space group: Pm (#6)
Basic Information
Formula
La4Re11Si8Tc5
MP-ID
mp-3296224
Elements
4
Sites
28
Density
11.5288
g/cm³
Volume
477.99
ų
Cell a
4.1968
Å
Cell b
7.3241
Å
Cell c
15.5507
Å
α Angle
89.99
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
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 |
|---|---|---|---|
| 5.68 | 15.5507 | 5.6 | (0,0,1) |
| 11.38 | 7.7754 | 20.1 | (0,0,2) |
| 12.08 | 7.3241 | 1.3 | (0,1,0) |
| 13.36 | 6.6265 | 60.9 | (0,1,1) |
| 13.36 | 6.6254 | 93.7 | (0,1,-1) |
| 16.63 | 5.3319 | 3.6 | (0,1,2) |
| 16.63 | 5.3308 | 3.1 | (0,1,-2) |
| 20.99 | 4.2315 | 2.3 | (0,1,3) |
| 21.00 | 4.2307 | 3.6 | (0,1,-3) |
| 22.88 | 3.8877 | 5.3 | (0,0,4) |
| 24.31 | 3.6620 | 20.4 | (0,2,0) |
| 24.45 | 3.6413 | 4.7 | (1,1,0) |
| 24.98 | 3.5647 | 2.8 | (0,2,1) |
| 24.98 | 3.5644 | 1.5 | (0,2,-1) |
| 25.12 | 3.5455 | 16.3 | (1,1,1) |
| 25.12 | 3.5454 | 16.9 | (1,1,-1) |
| 25.95 | 3.4342 | 8.4 | (0,1,4) |
| 25.95 | 3.4336 | 8.4 | (0,1,-4) |
| 27.04 | 3.2978 | 25.6 | (1,1,2) |
| 27.04 | 3.2975 | 36.0 | (1,1,-2) |
| 29.88 | 2.9906 | 2.1 | (0,2,-3) |
| 29.99 | 2.9798 | 6.1 | (1,1,3) |
| 29.99 | 2.9795 | 6.9 | (1,1,-3) |
| 31.24 | 2.8629 | 9.4 | (0,1,5) |
Energy Properties
Formation Energy/atom
-0.50743
eV/atom
Energy/atom
-32.48991
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.4899
eV/atom
Volume/atom
17.07
ų
c/a Ratio
3.7054
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
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
Re · 0.393
Element Family
5d-TM
Solute Fraction
0.607
Interstitial Fraction
0.286
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3106
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8964
J/mol·K
Ω Parameter
2.3631
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.458%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2799
smaller = more stable mixing
VEC
5.214
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.275
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9454
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296224
Reference Citation
The crystal structure and related material properties of La4Re11Si8Tc5 were obtained from the Materials Project database (MP-ID: mp-3296224, 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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_La4Re11Si8Tc5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19678058
_cell_length_b 7.32406660
_cell_length_c 15.55069634
_cell_angle_alpha 89.98814420
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Re11Si8Tc5
_chemical_formula_sum 'La4 Re11 Si8 Tc5'
_cell_volume 477.98952584
_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
La La0 1 0.00000000 0.58081191 0.11708268 1.0
La La1 1 0.00000000 0.41951016 0.88339740 1.0
La La2 1 0.50000000 0.08047223 0.38368123 1.0
La La3 1 0.50000000 0.91975574 0.61646403 1.0
Re Re4 1 0.00000000 0.27056220 0.68210347 1.0
Re Re5 1 0.50000000 0.22960340 0.18197307 1.0
Re Re6 1 0.50000000 0.77045671 0.81790496 1.0
Re Re7 1 0.00000000 0.44070802 0.41811009 1.0
Re Re8 1 0.00000000 0.56005317 0.58069171 1.0
Re Re9 1 0.50000000 0.93970837 0.08158024 1.0
Re Re10 1 0.50000000 0.05988408 0.91919468 1.0
Re Re11 1 0.00000000 0.99554352 0.20656502 1.0
Re Re12 1 0.00000000 0.00429098 0.79277397 1.0
Re Re13 1 0.50000000 0.49300925 0.29324495 1.0
Re Re14 1 0.50000000 0.50435651 0.70714124 1.0
Si Si15 1 0.00000000 0.81480996 0.47257150 1.0
Si Si16 1 0.00000000 0.18586195 0.52695714 1.0
Si Si17 1 0.50000000 0.31561816 0.02704343 1.0
Si Si18 1 0.50000000 0.68495102 0.97305892 1.0
Si Si19 1 0.00000000 0.29641004 0.27445739 1.0
Si Si20 1 0.00000000 0.70244392 0.72530830 1.0
Si Si21 1 0.50000000 0.79590883 0.22644826 1.0
Si Si22 1 0.50000000 0.20250505 0.77461910 1.0
Tc Tc23 1 0.00000000 0.13410854 0.05286660 1.0
Tc Tc24 1 0.00000000 0.86647188 0.94766688 1.0
Tc Tc25 1 0.50000000 0.63371958 0.44677206 1.0
Tc Tc26 1 0.50000000 0.36670954 0.55227337 1.0
Tc Tc27 1 0.00000000 0.73175828 0.31804833 1.0
