Er2(Ga3Co)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-866685 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Er2(Ga3Co)3

MP-ID

mp-866685

Elements

Sites

Density

8.9167

g/cm³

Volume

424.16

Å³

Cell a

7.2444

Cell b

7.2444

Cell c

9.3075

α Angle

90.00

β Angle

90.00

γ Angle

119.73

Space Group

Cmcm

Point Group

mmm

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
14.08	6.2907	1.1	(1,0,-1,0)
14.14	6.2653	1.8	(1,-1,0,0)
17.01	5.2119	3.2	(1,0,-1,1)
19.07	4.6538	1.4	(0,0,0,2)
23.82	3.7359	1.3	(1,-1,0,2)
24.48	3.6368	1.3	(1,1,-2,0)
24.58	3.6222	2.4	(2,-1,-1,0)
26.31	3.3874	6.6	(1,1,-2,1)
26.40	3.3755	14.3	(2,-1,-1,1)
28.38	3.1453	2.6	(2,0,-2,0)
28.49	3.1327	6.2	(2,-2,0,0)
29.99	2.9798	13.1	(2,0,-2,1)
31.21	2.8656	1.7	(1,1,-2,2)
31.29	2.8584	3.3	(2,-1,-1,2)
32.17	2.7825	1.5	(1,0,-1,3)
34.41	2.6060	4.1	(2,0,-2,2)
34.51	2.5987	10.5	(2,-2,0,2)
37.79	2.3804	8.2	(2,1,-3,0)
37.97	2.3694	6.5	(3,-2,-1,0)
38.13	2.3603	49.0	(1,1,-2,3)
38.19	2.3563	100.0	(2,-1,-1,3)
38.70	2.3269	24.6	(0,0,0,4)
39.06	2.3062	4.9	(2,1,-3,1)
39.17	2.2999	19.4	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

-0.47577

eV/atom

Energy/atom

-4.60353

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.5066

eV/atom

Volume/atom

15.15

Å³

c/a Ratio

1.2848

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Ga · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8921

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4171

J/mol·K

Ω Parameter

8.1470

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.115%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2075

smaller = more stable mixing

VEC

5.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.757

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8120

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaaciacb aaadwbic aaaepron aaafzzbj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-866685

Reference Citation

The crystal structure and related material properties of Er2(Ga3Co)3 were obtained from the Materials Project database (MP-ID: mp-866685, 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_Er2(Ga3Co)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.24437046
_cell_length_b   7.24437046
_cell_length_c   9.30751811
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.73211200
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2(Ga3Co)3
_chemical_formula_sum   'Er4 Ga18 Co6'
_cell_volume   424.16208692
_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
  Er  Er0  1  0.50287456  0.83128416  0.75000000  1.0
  Er  Er1  1  0.49712544  0.16871584  0.25000000  1.0
  Er  Er2  1  0.16871584  0.49712544  0.25000000  1.0
  Er  Er3  1  0.83128416  0.50287456  0.75000000  1.0
  Ga  Ga4  1  0.16375315  0.95048504  0.75000000  1.0
  Ga  Ga5  1  0.83624685  0.04951496  0.25000000  1.0
  Ga  Ga6  1  0.04951496  0.83624685  0.25000000  1.0
  Ga  Ga7  1  0.95048504  0.16375315  0.75000000  1.0
  Ga  Ga8  1  0.62225063  0.62225063  0.25000000  1.0
  Ga  Ga9  1  0.37774937  0.37774937  0.75000000  1.0
  Ga  Ga10  1  0.16565690  0.16565690  0.05863426  1.0
  Ga  Ga11  1  0.83434310  0.83434310  0.55863426  1.0
  Ga  Ga12  1  0.83434310  0.83434310  0.94136574  1.0
  Ga  Ga13  1  0.16565690  0.16565690  0.44136574  1.0
  Ga  Ga14  1  0.50087545  0.83437405  0.07152042  1.0
  Ga  Ga15  1  0.49912455  0.16562595  0.57152042  1.0
  Ga  Ga16  1  0.16562595  0.49912455  0.92847958  1.0
  Ga  Ga17  1  0.83437405  0.50087545  0.42847958  1.0
  Ga  Ga18  1  0.49912455  0.16562595  0.92847958  1.0
  Ga  Ga19  1  0.50087545  0.83437405  0.42847958  1.0
  Ga  Ga20  1  0.83437405  0.50087545  0.07152042  1.0
  Ga  Ga21  1  0.16562595  0.49912455  0.57152042  1.0
  Co  Co22  1  0.17102835  0.82897165  -0.00000000  1.0
  Co  Co23  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co24  1  0.50000000  0.50000000  -0.00000000  1.0
  Co  Co25  1  0.82897165  0.17102835  0.50000000  1.0
  Co  Co26  1  0.82897165  0.17102835  -0.00000000  1.0
  Co  Co27  1  0.17102835  0.82897165  0.50000000  1.0

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