Basic Information
Formula
La9Nd11Ir12
MP-ID
mp-3293018
Elements
3
Sites
32
Density
10.0803
g/cm³
Volume
847.28
ų
Cell a
11.3316
Å
Cell b
11.3237
Å
Cell c
6.6032
Å
α Angle
90.19
°
β Angle
89.99
°
γ Angle
89.86
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 11.03 | 8.0197 | 5.8 | (1,1,0) |
| 11.06 | 8.0000 | 6.8 | (1,-1,0) |
| 15.64 | 5.6658 | 9.2 | (2,0,0) |
| 15.65 | 5.6618 | 10.2 | (0,2,0) |
| 22.07 | 4.0268 | 27.2 | (1,2,-1) |
| 22.09 | 4.0248 | 25.3 | (2,1,-1) |
| 22.10 | 4.0223 | 25.9 | (1,-2,1) |
| 22.11 | 4.0207 | 26.2 | (2,-1,1) |
| 22.11 | 4.0199 | 25.5 | (2,1,1) |
| 22.14 | 4.0157 | 26.0 | (1,2,1) |
| 22.15 | 4.0140 | 26.9 | (2,-1,-1) |
| 22.17 | 4.0103 | 24.0 | (1,-2,-1) |
| 22.17 | 4.0098 | 23.2 | (2,2,0) |
| 22.22 | 4.0000 | 23.3 | (2,-2,0) |
| 24.83 | 3.5858 | 3.5 | (3,1,0) |
| 24.84 | 3.5837 | 2.9 | (1,3,0) |
| 24.87 | 3.5805 | 2.9 | (3,-1,0) |
| 24.88 | 3.5784 | 3.4 | (1,-3,0) |
| 27.01 | 3.3016 | 4.8 | (0,0,2) |
| 28.13 | 3.1725 | 5.2 | (0,1,-2) |
| 28.15 | 3.1700 | 5.4 | (1,0,2) |
| 28.15 | 3.1696 | 4.8 | (1,0,-2) |
| 28.18 | 3.1668 | 5.2 | (0,1,2) |
| 28.30 | 3.1538 | 37.5 | (1,3,-1) |
Energy Properties
Formation Energy/atom
-0.74146
eV/atom
Energy/atom
-38.85438
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.8544
eV/atom
Volume/atom
26.48
ų
c/a Ratio
0.5827
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0748
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000090
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.375
Element Family
5d-TM
Solute Fraction
0.625
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0917
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0760
J/mol·K
Ω Parameter
0.3769
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.461%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5221
smaller = more stable mixing
VEC
5.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-43.550
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9937
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293018
Reference Citation
The crystal structure and related material properties of La9Nd11Ir12 were obtained from the Materials Project database (MP-ID: mp-3293018, 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_La9Nd11Ir12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.33160038
_cell_length_b 11.32367782
_cell_length_c 6.60319628
_cell_angle_alpha 90.19146536
_cell_angle_beta 89.98579423
_cell_angle_gamma 89.85903583
_symmetry_Int_Tables_number 1
_chemical_formula_structural La9Nd11Ir12
_chemical_formula_sum 'La9 Nd11 Ir12'
_cell_volume 847.28439540
_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 0.09260412 0.29116643 0.10490943 1.0
La La1 1 0.79119725 0.40674074 0.10485635 1.0
La La2 1 0.20878631 0.59375695 0.10293167 1.0
La La3 1 0.90656046 0.70871473 0.10344345 1.0
La La4 1 0.40661798 0.79139667 0.39686428 1.0
La La5 1 0.59511047 0.20856267 0.39674505 1.0
La La6 1 0.29047289 0.09196280 0.39780836 1.0
La La7 1 0.70820766 0.90625647 0.39550139 1.0
La La8 1 0.41049239 0.20855960 0.89685001 1.0
Nd Nd9 1 0.70997822 0.08828083 0.89322671 1.0
Nd Nd10 1 0.29134030 0.90912146 0.89410415 1.0
Nd Nd11 1 0.58892135 0.79205432 0.89329822 1.0
Nd Nd12 1 0.08781821 0.70822916 0.60554817 1.0
Nd Nd13 1 0.91178350 0.29212036 0.60617741 1.0
Nd Nd14 1 0.20715924 0.41238274 0.60425298 1.0
Nd Nd15 1 0.79159714 0.58850786 0.60571158 1.0
Nd Nd16 1 0.00041210 0.99926467 0.99822930 1.0
Nd Nd17 1 0.50156522 0.50192940 0.99708884 1.0
Nd Nd18 1 0.49937223 0.49959120 0.50093420 1.0
Nd Nd19 1 0.99953004 0.99990467 0.50291208 1.0
Ir Ir20 1 0.15104034 0.84848101 0.25034320 1.0
Ir Ir21 1 0.34938616 0.34745848 0.24879972 1.0
Ir Ir22 1 0.65069894 0.65246599 0.25100269 1.0
Ir Ir23 1 0.84885579 0.15125808 0.25004806 1.0
Ir Ir24 1 0.34457403 0.65381474 0.74884595 1.0
Ir Ir25 1 0.15345353 0.15490388 0.75045835 1.0
Ir Ir26 1 0.84481808 0.84563296 0.74989830 1.0
Ir Ir27 1 0.65731714 0.34723344 0.74784203 1.0
Ir Ir28 1 0.00023131 0.50000224 0.36729035 1.0
Ir Ir29 1 0.50070215 0.99935242 0.13151722 1.0
Ir Ir30 1 0.49982623 0.00059305 0.62934874 1.0
Ir Ir31 1 0.99957320 0.50029799 0.87321176 1.0
