La2Tm2P7Ir8
高熵材料 HEAMP-ID: mp-3293247 · Space group: P2_1/m (#11)
Basic Information
Formula
La2Tm2P7Ir8
MP-ID
mp-3293247
Elements
4
Sites
38
Density
12.0884
g/cm³
Volume
651.18
ų
Cell a
3.9464
Å
Cell b
12.7053
Å
Cell c
13.1415
Å
α Angle
81.21
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
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 |
|---|---|---|---|
| 6.81 | 12.9872 | 30.8 | (0,0,1) |
| 7.04 | 12.5561 | 12.4 | (0,1,0) |
| 9.02 | 9.8069 | 2.6 | (0,1,1) |
| 10.52 | 8.4078 | 1.4 | (0,1,-1) |
| 13.64 | 6.4936 | 11.9 | (0,0,2) |
| 14.11 | 6.2781 | 23.0 | (0,2,0) |
| 14.37 | 6.1651 | 1.3 | (0,1,2) |
| 14.70 | 6.0245 | 1.5 | (0,2,1) |
| 16.30 | 5.4388 | 1.7 | (0,1,-2) |
| 16.60 | 5.3415 | 9.5 | (0,2,-1) |
| 18.09 | 4.9034 | 1.2 | (0,2,2) |
| 20.66 | 4.3001 | 13.7 | (0,1,3) |
| 21.23 | 4.1854 | 11.2 | (0,3,0) |
| 23.11 | 3.8494 | 1.5 | (0,2,3) |
| 23.46 | 3.7917 | 3.7 | (0,3,2) |
| 23.63 | 3.7648 | 2.2 | (1,1,0) |
| 26.43 | 3.3725 | 2.0 | (1,0,2) |
| 26.68 | 3.3411 | 2.5 | (1,2,0) |
| 26.74 | 3.3338 | 24.0 | (0,2,-3) |
| 27.05 | 3.2961 | 13.7 | (0,3,-2) |
| 27.30 | 3.2667 | 1.0 | (0,1,4) |
| 27.47 | 3.2468 | 6.2 | (0,0,4) |
| 28.11 | 3.1741 | 8.7 | (1,2,-1) |
| 28.21 | 3.1636 | 16.6 | (0,4,1) |
Energy Properties
Formation Energy/atom
-1.18369
eV/atom
Energy/atom
-33.37427
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.3743
eV/atom
Volume/atom
17.14
ų
c/a Ratio
3.3300
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0119
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.421
Element Family
5d-TM
Solute Fraction
0.579
Interstitial Fraction
0.368
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2060
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0271
J/mol·K
Ω Parameter
1.9898
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.360%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4174
smaller = more stable mixing
VEC
7.316
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.998
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8700
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293247
Reference Citation
The crystal structure and related material properties of La2Tm2P7Ir8 were obtained from the Materials Project database (MP-ID: mp-3293247, 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…
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Raw CIF Data
# generated using pymatgen
data_La2Tm2P7Ir8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94641208
_cell_length_b 12.70529164
_cell_length_c 13.14148118
_cell_angle_alpha 81.21064044
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Tm2P7Ir8
_chemical_formula_sum 'La4 Tm4 P14 Ir16'
_cell_volume 651.18020231
_cell_formula_units_Z 2
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 0.75000000 0.71820051 0.89768452 1.0
La La1 1 0.25000000 0.10689397 0.78730223 1.0
La La2 1 0.75000000 0.89310603 0.21269777 1.0
La La3 1 0.25000000 0.28179949 0.10231548 1.0
Tm Tm4 1 0.75000000 0.79152848 0.55910654 1.0
Tm Tm5 1 0.25000000 0.20847152 0.44089346 1.0
Tm Tm6 1 0.75000000 0.48102149 0.70627287 1.0
Tm Tm7 1 0.25000000 0.51897851 0.29372713 1.0
P P8 1 0.25000000 0.90774263 0.41264551 1.0
P P9 1 0.75000000 0.47092447 0.13000499 1.0
P P10 1 0.25000000 0.52907553 0.86999501 1.0
P P11 1 0.75000000 0.09225737 0.58735449 1.0
P P12 1 0.25000000 0.74220519 0.08490319 1.0
P P13 1 0.75000000 0.25779481 0.91509681 1.0
P P14 1 0.75000000 0.15835332 0.28554791 1.0
P P15 1 0.25000000 0.84164668 0.71445209 1.0
P P16 1 0.25000000 0.05370222 0.09939060 1.0
P P17 1 0.75000000 0.94629778 0.90060940 1.0
P P18 1 0.25000000 0.31928459 0.68485244 1.0
P P19 1 0.75000000 0.68071541 0.31514756 1.0
P P20 1 0.25000000 0.60941488 0.56468570 1.0
P P21 1 0.75000000 0.39058512 0.43531430 1.0
Ir Ir22 1 0.25000000 0.98896841 0.57505330 1.0
Ir Ir23 1 0.75000000 0.01103159 0.42494670 1.0
Ir Ir24 1 0.25000000 0.65978244 0.72452319 1.0
Ir Ir25 1 0.75000000 0.34021756 0.27547681 1.0
Ir Ir26 1 0.25000000 0.54774569 0.05265306 1.0
Ir Ir27 1 0.75000000 0.45225431 0.94734694 1.0
Ir Ir28 1 0.25000000 0.06471156 0.27502224 1.0
Ir Ir29 1 0.75000000 0.93528844 0.72497776 1.0
Ir Ir30 1 0.25000000 0.42295922 0.52122378 1.0
Ir Ir31 1 0.75000000 0.57704078 0.47877622 1.0
Ir Ir32 1 0.25000000 0.91557758 0.99890785 1.0
Ir Ir33 1 0.75000000 0.08442242 0.00109215 1.0
Ir Ir34 1 0.25000000 0.72766023 0.39997798 1.0
Ir Ir35 1 0.75000000 0.27233977 0.60002202 1.0
Ir Ir36 1 0.25000000 0.34491109 0.85455970 1.0
Ir Ir37 1 0.75000000 0.65508891 0.14544030 1.0
