Ca3NdTi8O20

High-Entropy Materials HEA

MP-ID: mp-3293153 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ca3NdTi8O20

MP-ID

mp-3293153

Elements

Sites

Density

4.2000

g/cm³

Volume

382.48

Å³

Cell a

5.8368

Cell b

7.6195

Cell c

8.6001

α Angle

90.04

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
10.29	8.6001	33.7	(0,0,1)
11.61	7.6195	28.7	(0,1,0)
15.18	5.8368	6.5	(1,0,0)
15.53	5.7049	1.4	(0,1,-1)
15.54	5.7013	33.0	(0,1,1)
18.37	4.8295	21.4	(1,0,1)
19.15	4.6335	18.6	(1,1,0)
20.66	4.3000	10.6	(0,0,2)
21.78	4.0798	3.0	(1,1,-1)
21.79	4.0785	26.7	(1,1,1)
23.35	3.8098	38.0	(0,2,0)
23.75	3.7459	6.8	(0,1,-2)
23.77	3.7438	1.9	(0,1,2)
25.57	3.4841	1.7	(0,2,-1)
25.73	3.4620	13.5	(1,0,2)
27.97	3.1903	11.8	(1,2,0)
28.31	3.1525	65.2	(1,1,-2)
28.32	3.1513	90.0	(1,1,2)
29.87	2.9916	95.1	(1,2,-1)
29.88	2.9906	100.0	(1,2,1)
30.63	2.9184	13.8	(2,0,0)
31.20	2.8667	3.5	(0,0,3)
31.36	2.8525	24.7	(0,2,-2)
31.38	2.8507	4.7	(0,2,2)

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Energy Properties

Formation Energy/atom

-3.43188

eV/atom

Energy/atom

-11.97830

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.9783

eV/atom

Volume/atom

11.95

Å³

c/a Ratio

1.4734

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9705

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0691

J/mol·K

Ω Parameter

0.0433

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.340%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0121

smaller = more stable mixing

VEC

3.781

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-123.939

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7001

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjnt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293153

Reference Citation

The crystal structure and related material properties of Ca3NdTi8O20 were obtained from the Materials Project database (MP-ID: mp-3293153, 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_Ca3NdTi8O20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83678924
_cell_length_b   7.61951778
_cell_length_c   8.60007291
_cell_angle_alpha   90.03613557
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3NdTi8O20
_chemical_formula_sum   'Ca3 Nd1 Ti8 O20'
_cell_volume   382.47543310
_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  0.00000000  0.36431400  0.66523259  1.0
  Ca  Ca1  1  0.00000000  0.63847342  0.33577432  1.0
  Ca  Ca2  1  0.00000000  0.85481465  0.83069001  1.0
  Nd  Nd3  1  0.00000000  0.13378120  0.16568753  1.0
  Ti  Ti4  1  0.50000000  0.11678687  0.85551392  1.0
  Ti  Ti5  1  0.50000000  0.88390330  0.14292355  1.0
  Ti  Ti6  1  0.50000000  0.61452860  0.64075806  1.0
  Ti  Ti7  1  0.50000000  0.38457446  0.35826120  1.0
  Ti  Ti8  1  0.24169603  0.50183802  0.99883972  1.0
  Ti  Ti9  1  0.75773654  0.00101510  0.50442176  1.0
  Ti  Ti10  1  0.75830397  0.50183802  0.99883972  1.0
  Ti  Ti11  1  0.24226346  0.00101510  0.50442176  1.0
  O  O12  1  0.25771008  0.90399558  0.29121357  1.0
  O  O13  1  0.25877725  0.10478051  0.70723493  1.0
  O  O14  1  0.74140430  0.38941321  0.20508268  1.0
  O  O15  1  0.73953595  0.60319572  0.79385034  1.0
  O  O16  1  0.74122275  0.10478051  0.70723493  1.0
  O  O17  1  0.74228992  0.90399558  0.29121357  1.0
  O  O18  1  0.26046405  0.60319572  0.79385034  1.0
  O  O19  1  0.25859570  0.38941321  0.20508268  1.0
  O  O20  1  0.50000000  0.33934258  0.92488900  1.0
  O  O21  1  0.50000000  0.65786728  0.08012908  1.0
  O  O22  1  0.50000000  0.83981316  0.57361454  1.0
  O  O23  1  0.50000000  0.16183050  0.42869559  1.0
  O  O24  1  0.28596512  0.99915039  0.99900073  1.0
  O  O25  1  0.71392995  0.50120848  0.49849612  1.0
  O  O26  1  0.71403488  0.99915039  0.99900073  1.0
  O  O27  1  0.28607005  0.50120848  0.49849612  1.0
  O  O28  1  0.00000000  0.16183486  0.44386164  1.0
  O  O29  1  0.00000000  0.83952653  0.55589447  1.0
  O  O30  1  0.00000000  0.66088449  0.05823864  1.0
  O  O31  1  0.00000000  0.33853008  0.94355714  1.0

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