CaZr7(Si4Mo3)4

High-Entropy Materials HEA

MP-ID: mp-3292816 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

CaZr7(Si4Mo3)4

MP-ID

mp-3292816

Elements

Sites

Density

6.6776

g/cm³

Volume

566.80

Å³

Cell a

6.6088

Cell b

6.7761

Cell c

12.6571

α Angle

90.12

β Angle

90.01

γ Angle

90.06

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
6.98	12.6571	13.7	(0,0,1)
13.07	6.7761	3.8	(0,1,0)
13.40	6.6088	3.0	(1,0,0)
13.99	6.3285	20.7	(0,0,2)
14.82	5.9789	14.8	(0,1,-1)
14.84	5.9688	8.6	(0,1,1)
15.12	5.8586	1.9	(1,0,-1)
15.12	5.8580	2.3	(1,0,1)
18.75	4.7336	6.7	(1,-1,0)
18.77	4.7287	6.0	(1,1,0)
19.17	4.6298	1.0	(0,1,-2)
19.42	4.5711	1.1	(1,0,-2)
20.02	4.4356	3.2	(1,-1,1)
20.04	4.4317	1.9	(1,-1,-1)
20.06	4.4275	1.9	(1,1,1)
23.45	3.7930	3.8	(1,-1,2)
23.47	3.7908	3.7	(1,1,-2)
23.48	3.7881	9.4	(1,-1,-2)
23.50	3.7853	9.3	(1,1,2)
26.30	3.3880	5.9	(0,2,0)
27.91	3.1971	1.8	(2,0,1)
28.20	3.1643	44.9	(0,0,4)
28.32	3.1517	15.6	(1,-1,3)
28.33	3.1505	24.5	(1,1,-3)

Get direct link

Energy Properties

Formation Energy/atom

-0.69360

eV/atom

Energy/atom

-17.90279

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.9028

eV/atom

Volume/atom

15.74

Å³

c/a Ratio

1.9152

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0112

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

1.1446

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5161

J/mol·K

Ω Parameter

0.4976

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.404%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3253

smaller = more stable mixing

VEC

4.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.305

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjau

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292816

Reference Citation

The crystal structure and related material properties of CaZr7(Si4Mo3)4 were obtained from the Materials Project database (MP-ID: mp-3292816, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CaZr7(Si4Mo3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.60876395
_cell_length_b   6.77606635
_cell_length_c   12.65710055
_cell_angle_alpha   90.11682259
_cell_angle_beta   90.00730330
_cell_angle_gamma   90.05915378
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr7(Si4Mo3)4
_chemical_formula_sum   'Ca1 Zr7 Si16 Mo12'
_cell_volume   566.80148956
_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  0.99733154  0.16472806  0.08930812  1.0
  Zr  Zr1  1  0.50116345  0.33059751  0.09411613  1.0
  Zr  Zr2  1  0.99606628  0.16996362  0.40732132  1.0
  Zr  Zr3  1  0.50434924  0.67063751  0.59421911  1.0
  Zr  Zr4  1  0.00439288  0.82613996  0.90110225  1.0
  Zr  Zr5  1  0.50494239  0.66911198  0.90424445  1.0
  Zr  Zr6  1  0.00436794  0.83150877  0.59502054  1.0
  Zr  Zr7  1  0.49488523  0.33127281  0.40806753  1.0
  Si  Si8  1  0.66456731  0.04178885  0.54341942  1.0
  Si  Si9  1  0.16555321  0.46185792  0.95468944  1.0
  Si  Si10  1  0.34072827  0.95735574  0.04220428  1.0
  Si  Si11  1  0.83507559  0.54180262  0.45835203  1.0
  Si  Si12  1  0.33399726  0.95859989  0.45802210  1.0
  Si  Si13  1  0.83677627  0.54306839  0.04279419  1.0
  Si  Si14  1  0.66248580  0.03931271  0.95454172  1.0
  Si  Si15  1  0.16459976  0.45869432  0.54412278  1.0
  Si  Si16  1  0.53259848  0.37567232  0.74910408  1.0
  Si  Si17  1  0.03351880  0.12703128  0.75146182  1.0
  Si  Si18  1  0.46513677  0.62592236  0.25097621  1.0
  Si  Si19  1  0.96522511  0.87114266  0.25205784  1.0
  Si  Si20  1  0.79627722  0.63351783  0.74860374  1.0
  Si  Si21  1  0.29858201  0.86753901  0.74902156  1.0
  Si  Si22  1  0.20084097  0.36425526  0.25020656  1.0
  Si  Si23  1  0.69985449  0.13488825  0.25061936  1.0
  Mo  Mo24  1  0.83153769  0.33396298  0.62323082  1.0
  Mo  Mo25  1  0.33373484  0.16568154  0.87522080  1.0
  Mo  Mo26  1  0.16941529  0.66767690  0.12387402  1.0
  Mo  Mo27  1  0.66689469  0.83457825  0.37780171  1.0
  Mo  Mo28  1  0.16997560  0.66304879  0.37808994  1.0
  Mo  Mo29  1  0.66498651  0.82940496  0.12408376  1.0
  Mo  Mo30  1  0.82728432  0.33842756  0.87461374  1.0
  Mo  Mo31  1  0.33071257  0.16659394  0.62313234  1.0
  Mo  Mo32  1  0.66707424  0.98817488  0.74930446  1.0
  Mo  Mo33  1  0.16569000  0.51488767  0.75077104  1.0
  Mo  Mo34  1  0.33579035  0.00770889  0.25293827  1.0
  Mo  Mo35  1  0.83358962  0.49344201  0.25334251  1.0

Get direct link