Ca3Zr2Si12Rh19

高熵材料 HEA

MP-ID: mp-3293438 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ca3Zr2Si12Rh19

MP-ID

mp-3293438

Elements

Sites

Density

7.9056

g/cm³

Volume

545.05

Å³

Cell a

12.6712

Cell b

12.6905

Cell c

3.9119

α Angle

90.00

β Angle

90.00

γ Angle

119.95

Space Group

Amm2

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
8.05	10.9791	5.3	(1,0,0)
13.96	6.3452	46.7	(1,1,0)
13.98	6.3356	12.5	(2,-1,0)
16.15	5.4896	4.0	(2,0,0)
21.38	4.1551	7.7	(1,2,0)
21.40	4.1524	8.3	(2,1,0)
21.42	4.1479	9.7	(3,-1,0)
24.15	3.6850	1.3	(1,0,1)
24.28	3.6653	1.3	(0,3,0)
26.77	3.3300	3.2	(1,1,1)
26.78	3.3286	4.2	(2,-1,1)
28.13	3.1726	28.3	(2,2,0)
28.17	3.1678	12.8	(4,-2,0)
31.41	2.8483	18.0	(1,2,1)
31.42	2.8474	17.4	(2,1,1)
31.43	2.8459	13.9	(3,-1,1)
35.60	2.5218	2.3	(2,3,0)
35.62	2.5208	1.8	(3,2,0)
35.66	2.5176	3.6	(5,-2,0)
36.46	2.4641	100.0	(2,2,1)
36.46	2.4641	100.0	(2,-4,1)
36.50	2.4619	94.7	(4,-2,1)
37.39	2.4050	16.8	(1,3,1)
37.41	2.4036	24.9	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.98684

eV/atom

Energy/atom

-18.50039

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.5004

eV/atom

Volume/atom

15.14

Å³

c/a Ratio

0.3087

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.528

Element Family

4d-TM

Solute Fraction

0.472

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0711

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9055

J/mol·K

Ω Parameter

0.6579

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.946%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3911

smaller = more stable mixing

VEC

6.472

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.452

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7727

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjys

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293438

Reference Citation

The crystal structure and related material properties of Ca3Zr2Si12Rh19 were obtained from the Materials Project database (MP-ID: mp-3293438, 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_Ca3Zr2Si12Rh19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.67118298
_cell_length_b   12.69049120
_cell_length_c   3.91194267
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.94968034
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Zr2Si12Rh19
_chemical_formula_sum   'Ca3 Zr2 Si12 Rh19'
_cell_volume   545.05295197
_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  0.18693515  1.00000000  0.50000000  1.0
  Ca  Ca1  1  0.66680817  0.33279998  0.00000000  1.0
  Ca  Ca2  1  0.33400719  0.66720002  0.00000000  1.0
  Zr  Zr3  1  0.00091342  0.18653747  0.50000000  1.0
  Zr  Zr4  1  0.81437495  0.81346253  0.50000000  1.0
  Si  Si5  1  0.47467376  0.31396673  0.50000000  1.0
  Si  Si6  1  0.82233858  0.00000000  0.00000000  1.0
  Si  Si7  1  0.17846460  0.18200880  0.00000000  1.0
  Si  Si8  1  0.99645580  0.81799120  0.00000000  1.0
  Si  Si9  1  0.37447888  1.00000000  0.00000000  1.0
  Si  Si10  1  0.68577324  0.16057583  0.50000000  1.0
  Si  Si11  1  0.83757093  0.52115358  0.50000000  1.0
  Si  Si12  1  0.52519741  0.83942417  0.50000000  1.0
  Si  Si13  1  0.16070803  0.68603327  0.50000000  1.0
  Si  Si14  1  0.31641735  0.47884642  0.50000000  1.0
  Si  Si15  1  0.99955717  0.37005839  0.00000000  1.0
  Si  Si16  1  0.62949778  0.62994161  0.00000000  1.0
  Rh  Rh17  1  0.81152898  0.18025029  0.00000000  1.0
  Rh  Rh18  1  0.37546884  0.19408819  0.00000000  1.0
  Rh  Rh19  1  0.64039798  0.51449531  0.50000000  1.0
  Rh  Rh20  1  0.87336337  0.35559511  0.50000000  1.0
  Rh  Rh21  1  0.35980904  0.87375426  0.50000000  1.0
  Rh  Rh22  1  0.51776826  0.64440489  0.50000000  1.0
  Rh  Rh23  1  0.12590267  0.48550469  0.50000000  1.0
  Rh  Rh24  1  0.81602423  0.62705025  0.00000000  1.0
  Rh  Rh25  1  0.63127870  0.81974971  0.00000000  1.0
  Rh  Rh26  1  0.18138066  0.80591181  0.00000000  1.0
  Rh  Rh27  1  0.18897298  0.37294975  0.00000000  1.0
  Rh  Rh28  1  0.99571895  0.72099265  0.50000000  1.0
  Rh  Rh29  1  0.27472630  0.27900735  0.50000000  1.0
  Rh  Rh30  1  0.72656717  0.00000000  0.50000000  1.0
  Rh  Rh31  1  0.99258056  0.55086726  0.00000000  1.0
  Rh  Rh32  1  0.44171330  0.44913274  0.00000000  1.0
  Rh  Rh33  1  0.55850461  1.00000000  0.00000000  1.0
  Rh  Rh34  1  0.99806922  0.00000000  0.00000000  1.0
  Rh  Rh35  1  0.48605478  0.12624574  0.50000000  1.0

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