CaLa3H10

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3251602 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

CaLa3H10

MP-ID

mp-3251602

Elements

Sites

Density

4.5249

g/cm³

Volume

171.33

Å³

Cell a

6.8175

Cell b

6.8175

Cell c

6.8175

α Angle

132.70

β Angle

131.35

γ Angle

70.19

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.89	5.5781	3.9	(1,1,-1)
17.68	5.0163	9.2	(0,1,-1)
18.06	4.9108	4.0	(0,1,0)
22.69	3.9182	3.6	(0,0,1)
27.83	3.2062	100.0	(2,0,-1)
29.04	3.0752	4.6	(1,2,-1)
31.87	2.8080	17.3	(1,-1,1)
32.09	2.7891	16.1	(2,2,-2)
32.75	2.7346	16.1	(1,-1,-1)
35.80	2.5081	1.1	(0,2,-2)
36.60	2.4554	1.1	(0,2,0)
36.87	2.4376	1.4	(2,-1,0)
37.46	2.4010	3.0	(0,1,1)
39.67	2.2722	1.6	(3,1,-2)
43.65	2.0736	3.2	(1,2,-3)
43.65	2.0736	2.5	(2,3,-3)
45.86	1.9788	12.9	(1,3,-3)
46.35	1.9591	13.2	(0,0,2)
46.51	1.9526	12.4	(1,3,-1)
54.35	1.6881	15.3	(0,2,-3)
54.64	1.6798	13.6	(4,2,-3)
55.50	1.6558	14.3	(0,2,1)
55.63	1.6523	1.8	(1,4,-2)
57.49	1.6031	9.2	(0,4,-2)

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Energy Properties

Formation Energy/atom

-0.70355

eV/atom

Energy/atom

-10.04810

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.0481

eV/atom

Volume/atom

12.24

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0194

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.714

Element Family

Alkali-AlkEarth

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7589

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3098

J/mol·K

Ω Parameter

3.6395

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

104.492%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5088

smaller = more stable mixing

VEC

1.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.599

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6908

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.669

Family

H-rich Multi-Component

Matrix Element

H · 0.714

Related Tasks

Related computation task IDs (1)

aaahdabq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251602

Reference Citation

The crystal structure and related material properties of CaLa3H10 were obtained from the Materials Project database (MP-ID: mp-3251602, 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_CaLa3H10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81748077
_cell_length_b   6.81748109
_cell_length_c   6.81748100
_cell_angle_alpha   132.70426755
_cell_angle_beta   131.35350406
_cell_angle_gamma   70.18907319
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa3H10
_chemical_formula_sum   'Ca1 La3 H10'
_cell_volume   171.33142906
_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  0.50516051  0.00516051  0.50000000  1.0
  La  La1  1  0.23884982  0.23884982  0.00000000  1.0
  La  La2  1  0.99087374  0.49087374  0.50000000  1.0
  La  La3  1  0.75903404  0.75903404  1.00000000  1.0
  H  H4  1  0.59758110  0.62553017  0.47105618  1.0
  H  H5  1  0.15447399  0.12652493  0.52894382  1.0
  H  H6  1  0.59758110  0.12652493  0.97205093  1.0
  H  H7  1  0.15447399  0.62553017  0.02794907  1.0
  H  H8  1  0.37874775  0.39527691  0.52809786  1.0
  H  H9  1  0.86717905  0.85064989  0.47190214  1.0
  H  H10  1  0.86717905  0.39527691  0.01652916  1.0
  H  H11  1  0.37874775  0.85064989  0.98347084  1.0
  H  H12  1  0.76091901  0.26091901  0.50000000  1.0
  H  H13  1  0.99920107  0.99920107  0.00000000  1.0

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