CaTmCd2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-984791 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CaTmCd2

MP-ID

mp-984791

Elements

Sites

Density

6.9644

g/cm³

Volume

103.44

Å³

Cell a

5.2691

Cell b

5.2691

Cell c

5.2691

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 19)

2θ	d (Å)	I	hkl
20.65	4.3022	36.6	(1,1,1)
34.03	2.6345	100.0	(2,1,1)
34.03	2.6345	100.0	(1,0,-1)
40.14	2.2467	5.2	(2,2,1)
40.14	2.2467	15.7	(2,1,0)
48.89	1.8629	35.2	(2,2,0)
53.61	1.7095	2.3	(3,2,2)
53.61	1.7095	7.0	(3,1,1)
60.91	1.5211	17.8	(3,3,2)
60.91	1.5211	53.4	(3,1,0)
65.04	1.4341	3.6	(3,3,3)
65.04	1.4341	3.6	(3,0,2)
71.64	1.3173	10.9	(4,2,2)
71.64	1.3173	10.9	(2,0,-2)
75.48	1.2596	3.0	(4,3,2)
75.48	1.2596	4.1	(4,2,1)
81.74	1.1782	7.6	(3,4,1)
81.74	1.1782	22.8	(4,3,1)
85.44	1.1364	2.0	(4,1,0)

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Energy Properties

Formation Energy/atom

-0.30375

eV/atom

Energy/atom

-2.40578

eV/atom

Energy above Hull

0.0098

eV/atom

Uncorrected Energy

-20.9556

eV/atom

Volume/atom

25.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

45.017

GPa

G_VRH

24.297

GPa

Young's Modulus E

61.777

GPa

Poisson Ratio ν

0.271

Pugh Ratio K/G

1.853

Vickers Hardness Est.

3.284

GPa

Ductility

Brittle

Anisotropy

1.631

Lame λ

28.819

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cd · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.5678

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.365%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2960

smaller = more stable mixing

VEC

9.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.687

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.462

Family

Cd-rich Multi-Component

Matrix Element

Cd · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.6310

Homogeneous Poisson ν

0.2710

Debye Temperature

246.6

Sound Velocity

2,078.9

m/s

Homogeneity

0.2710

Related Tasks

Related computation task IDs (5)

aaadoams aaadwddt aaaekowi aaaeojzt aaafxeme

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984791

Reference Citation

The crystal structure and related material properties of CaTmCd2 were obtained from the Materials Project database (MP-ID: mp-984791, 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_CaTmCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26908308
_cell_length_b   5.26908321
_cell_length_c   5.26908317
_cell_angle_alpha   59.99999423
_cell_angle_beta   59.99999450
_cell_angle_gamma   59.99999334
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTmCd2
_chemical_formula_sum   'Ca1 Tm1 Cd2'
_cell_volume   103.44037851
_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  0.25000075  0.25000080  0.25000077  1.0
  Tm  Tm1  1  0.75000009  0.74999993  0.75000005  1.0
  Cd  Cd2  1  0.49999906  0.49999910  0.49999906  1.0
  Cd  Cd3  1  0.00000010  0.00000016  0.00000013  1.0

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