Ho2ErGaC3

高熵材料 HEA

MP-ID: mp-3295782 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Ho2ErGaC3

MP-ID

mp-3295782

Elements

Sites

Density

8.3354

g/cm³

Volume

240.20

Å³

Cell a

3.5220

Cell b

6.9892

Cell c

9.7580

α Angle

90.11

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

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
15.58	5.6873	7.0	(0,1,-1)
15.61	5.6769	6.5	(0,1,1)
22.20	4.0043	2.1	(0,1,-2)
22.24	3.9970	1.8	(0,1,2)
25.29	3.5220	3.9	(1,0,0)
25.49	3.4946	3.5	(0,2,0)
26.91	3.3128	17.4	(1,0,1)
27.09	3.2920	8.6	(0,2,-1)
27.12	3.2880	8.3	(0,2,1)
27.42	3.2527	32.7	(0,0,3)
30.29	2.9511	2.2	(0,1,-3)
30.33	2.9468	2.1	(0,1,3)
31.32	2.8557	82.5	(1,0,2)
31.46	2.8436	40.2	(0,2,-2)
31.52	2.8384	40.2	(0,2,2)
33.90	2.6446	2.7	(1,1,-2)
33.92	2.6425	3.4	(1,1,2)
36.21	2.4807	100.0	(1,2,0)
36.84	2.4395	6.6	(0,0,4)
37.64	2.3895	14.8	(1,0,3)
37.75	2.3832	7.2	(0,2,-3)
37.82	2.3786	7.1	(0,2,3)
39.09	2.3046	3.3	(0,1,-4)
39.13	2.3019	3.8	(0,1,4)

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Energy Properties

Formation Energy/atom

-0.57231

eV/atom

Energy/atom

-20.71126

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7113

eV/atom

Volume/atom

17.16

Å³

c/a Ratio

2.7706

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.429

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

2.8025

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.726%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6102

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.223

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnkw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295782

Reference Citation

The crystal structure and related material properties of Ho2ErGaC3 were obtained from the Materials Project database (MP-ID: mp-3295782, 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_Ho2ErGaC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52201360
_cell_length_b   6.98923596
_cell_length_c   9.75798767
_cell_angle_alpha   90.11047862
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho2ErGaC3
_chemical_formula_sum   'Ho4 Er2 Ga2 C6'
_cell_volume   240.20397406
_cell_formula_units_Z   2
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
  Ho  Ho0  1  0.50000000  0.98905646  0.19524376  1.0
  Ho  Ho1  1  0.50000000  0.01094354  0.80475624  1.0
  Ho  Ho2  1  0.00000000  0.74989160  0.45683422  1.0
  Ho  Ho3  1  0.00000000  0.25010840  0.54316578  1.0
  Er  Er4  1  0.50000000  0.51148289  0.19638917  1.0
  Er  Er5  1  0.50000000  0.48851711  0.80361083  1.0
  Ga  Ga6  1  0.00000000  0.74652275  0.99951273  1.0
  Ga  Ga7  1  0.00000000  0.25347725  0.00048727  1.0
  C  C8  1  0.50000000  0.50875781  0.56745333  1.0
  C  C9  1  0.50000000  0.49124219  0.43254667  1.0
  C  C10  1  0.50000000  0.99142774  0.56742000  1.0
  C  C11  1  0.50000000  0.00857226  0.43258000  1.0
  C  C12  1  0.00000000  0.74889830  0.20841794  1.0
  C  C13  1  0.00000000  0.25110170  0.79158206  1.0

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