Ca3Er(Si4Tc3)2

High-Entropy Materials HEA

MP-ID: mp-3294159 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ca3Er(Si4Tc3)2

MP-ID

mp-3294159

Elements

Sites

Density

6.3500

g/cm³

Volume

287.70

Å³

Cell a

6.7790

Cell b

6.6550

Cell c

6.7650

α Angle

70.50

β Angle

90.03

γ Angle

89.76

Space Group

Point Group

Crystal System

Triclinic

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
13.06	6.7789	34.1	(1,0,0)
13.89	6.3772	47.3	(0,0,1)
14.12	6.2734	28.6	(0,1,0)
16.18	5.4788	20.6	(0,1,1)
19.09	4.6497	28.7	(1,0,-1)
19.13	4.6401	13.0	(1,0,1)
19.23	4.6149	28.9	(1,1,0)
19.32	4.5938	8.6	(1,-1,0)
20.82	4.2658	7.0	(1,1,1)
20.87	4.2565	12.9	(1,-1,-1)
22.97	3.8725	8.4	(0,1,-1)
26.29	3.3895	5.0	(2,0,0)
26.46	3.3685	12.0	(1,1,-1)
26.56	3.3566	57.8	(1,-1,1)
26.80	3.3260	5.9	(0,1,2)
27.17	3.2816	1.8	(0,2,1)
27.98	3.1886	28.8	(0,0,2)
28.46	3.1367	2.2	(0,2,0)
29.83	2.9956	22.1	(2,0,-1)
29.88	2.9904	3.8	(2,0,1)
29.91	2.9878	50.8	(2,1,0)
29.92	2.9863	7.4	(1,1,2)
29.93	2.9856	26.1	(1,-1,-2)
30.02	2.9763	26.8	(2,-1,0)

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Energy Properties

Formation Energy/atom

-0.59899

eV/atom

Energy/atom

-16.21112

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.2111

eV/atom

Volume/atom

15.98

Å³

c/a Ratio

0.9980

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1055

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1858

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8589

J/mol·K

Ω Parameter

1.2283

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.926%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3526

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.815

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflal

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294159

Reference Citation

The crystal structure and related material properties of Ca3Er(Si4Tc3)2 were obtained from the Materials Project database (MP-ID: mp-3294159, 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_Ca3Er(Si4Tc3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77897021
_cell_length_b   6.65500117
_cell_length_c   6.76504331
_cell_angle_alpha   70.50436490
_cell_angle_beta   90.03305673
_cell_angle_gamma   89.76258809
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Er(Si4Tc3)2
_chemical_formula_sum   'Ca3 Er1 Si8 Tc6'
_cell_volume   287.69746977
_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  0.66347895  0.44419279  0.18279428  1.0
  Ca  Ca1  1  0.16572713  0.05704131  0.81388009  1.0
  Ca  Ca2  1  0.33533353  0.55587404  0.81601882  1.0
  Er  Er3  1  0.83280264  0.94106039  0.19369914  1.0
  Si  Si4  1  0.45191403  0.11670980  0.10393366  1.0
  Si  Si5  1  0.95286673  0.38229240  0.89520966  1.0
  Si  Si6  1  0.54797808  0.88243222  0.89645813  1.0
  Si  Si7  1  0.04615171  0.61941988  0.10307171  1.0
  Si  Si8  1  0.86145197  0.13470022  0.50686469  1.0
  Si  Si9  1  0.36113802  0.36853126  0.49186839  1.0
  Si  Si10  1  0.14128736  0.86781701  0.49368207  1.0
  Si  Si11  1  0.63743003  0.62889781  0.50911596  1.0
  Tc  Tc12  1  0.50356477  0.00016162  0.49629060  1.0
  Tc  Tc13  1  0.99916134  0.50313888  0.49775753  1.0
  Tc  Tc14  1  0.15584644  0.24262347  0.24366661  1.0
  Tc  Tc15  1  0.66140416  0.25282835  0.75849675  1.0
  Tc  Tc16  1  0.84169651  0.75845416  0.75434412  1.0
  Tc  Tc17  1  0.34076658  0.74382339  0.24284679  1.0

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