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CaLaGaRh2

High-Entropy Materials HEA

MP-ID: mp-3253437 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
CaLaGaRh2
MP-ID
mp-3253437
Elements
4
Sites
5
Density
7.0905
g/cm³
Volume
106.44
ų
Cell a
5.6760
Å
Cell b
5.6760
Å
Cell c
5.6760
Å
α Angle
137.38
°
β Angle
117.81
°
γ Angle
78.32
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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)
2θd (Å)Ihkl
18.18 4.8797 26.8 (1,0,0)
20.18 4.4010 39.5 (1,1,-1)
23.82 3.7352 24.4 (1,0,-1)
26.42 3.3738 16.5 (0,0,1)
33.47 2.6775 77.0 (1,1,-2)
34.17 2.6238 40.4 (2,1,-1)
36.84 2.4399 47.9 (2,0,0)
37.62 2.3909 25.4 (2,1,-2)
37.62 2.3909 25.4 (1,2,-1)
39.06 2.3062 100.0 (2,-1,0)
39.06 2.3061 33.3 (1,-2,1)
41.02 2.2005 23.5 (2,2,-2)
43.90 2.0625 39.7 (1,-1,-1)
47.66 1.9080 2.4 (2,-1,1)
47.88 1.8998 4.7 (1,0,-2)
48.76 1.8676 3.8 (2,0,-2)
48.76 1.8676 3.8 (0,2,0)
49.17 1.8528 9.3 (1,2,-3)
49.45 1.8431 3.1 (2,2,-3)
49.45 1.8431 3.1 (2,2,-1)
51.76 1.7662 1.3 (1,-1,2)
51.76 1.7662 1.3 (2,-2,1)
51.96 1.7599 5.5 (3,1,-1)
54.42 1.6861 2.2 (3,2,-2)
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Energy Properties

Formation Energy/atom
-0.77893
eV/atom
Energy/atom
-20.07860
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.0786
eV/atom
Volume/atom
21.29
ų
c/a Ratio
1.0000

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

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rh · 0.400
Element Family
4d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3322
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0757
J/mol·K
Ω Parameter
0.5097
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.006%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5540
smaller = more stable mixing
VEC
5.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.789
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)
aaahdcuf

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3253437
Reference Citation

The crystal structure and related material properties of CaLaGaRh2 were obtained from the Materials Project database (MP-ID: mp-3253437, 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
Raw CIF Data 
# generated using pymatgen
data_CaLaGaRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67603313
_cell_length_b   5.67603262
_cell_length_c   5.67603318
_cell_angle_alpha   137.38488318
_cell_angle_beta   117.80551523
_cell_angle_gamma   78.32323179
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaGaRh2
_chemical_formula_sum   'Ca1 La1 Ga1 Rh2'
_cell_volume   106.44374646
_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
  Ca  Ca0  1  0.30036595  0.80036595  0.49999900  1.0
  La  La1  1  0.69238384  0.19238384  0.50000000  1.0
  Ga  Ga2  1  0.00074704  0.00074704  0.00000000  1.0
  Rh  Rh3  1  0.75300837  0.50325108  0.24975729  1.0
  Rh  Rh4  1  0.25349579  0.50325008  0.75024271  1.0
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