ErTa5(Be2Co5)2

高熵材料 HEA

MP-ID: mp-3294161 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

ErTa5(Be2Co5)2

MP-ID

mp-3294161

Elements

Sites

Density

11.5082

g/cm³

Volume

244.92

Å³

Cell a

8.9077

Cell b

8.9077

Cell c

3.0868

α Angle

90.00

β Angle

90.00

γ Angle

89.60

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
9.93	8.9074	2.7	(1,0,0)
14.01	6.3206	9.7	(1,1,0)
14.11	6.2767	17.3	(1,-1,0)
22.25	3.9947	37.5	(2,1,0)
22.38	3.9725	41.0	(2,-1,0)
28.24	3.1603	16.3	(2,2,0)
28.44	3.1383	17.0	(2,-2,0)
28.93	3.0868	17.9	(0,0,1)
31.70	2.8227	24.9	(3,1,0)
31.84	2.8109	27.4	(3,-1,0)
32.27	2.7737	7.7	(1,1,1)
32.32	2.7699	6.3	(1,-1,1)
35.38	2.5370	2.9	(2,0,1)
36.24	2.4785	1.2	(3,2,0)
36.49	2.4626	2.3	(3,-2,0)
36.80	2.4425	73.6	(2,1,1)
36.88	2.4374	71.1	(2,-1,1)
40.51	2.2269	10.5	(4,0,0)
40.87	2.2082	46.5	(2,2,1)
41.01	2.2007	37.7	(2,-2,1)
41.74	2.1639	54.1	(4,1,0)
41.89	2.1568	52.9	(4,-1,0)
42.93	2.1069	8.6	(3,3,0)
43.24	2.0922	8.9	(3,-3,0)

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Energy Properties

Formation Energy/atom

-0.24160

eV/atom

Energy/atom

-21.57054

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.5705

eV/atom

Volume/atom

12.25

Å³

c/a Ratio

0.3465

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.2841

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.025660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1648

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6843

J/mol·K

Ω Parameter

0.7905

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.966%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2002

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.832

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8402

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflan

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294161

Reference Citation

The crystal structure and related material properties of ErTa5(Be2Co5)2 were obtained from the Materials Project database (MP-ID: mp-3294161, 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_ErTa5(Be2Co5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.90765802
_cell_length_b   8.90765802
_cell_length_c   3.08677901
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.60027396
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErTa5(Be2Co5)2
_chemical_formula_sum   'Er1 Ta5 Be4 Co10'
_cell_volume   244.91875325
_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
  Er  Er0  1  0.82361346  0.32361346  0.00000000  1.0
  Ta  Ta1  1  0.50035116  0.50080124  0.00000000  1.0
  Ta  Ta2  1  0.00080124  0.00035116  0.00000000  1.0
  Ta  Ta3  1  0.17651842  0.67651842  0.00000000  1.0
  Ta  Ta4  1  0.32464720  0.17385760  0.00000000  1.0
  Ta  Ta5  1  0.67385760  0.82464720  0.00000000  1.0
  Be  Be6  1  0.61280259  0.11280259  0.00000000  1.0
  Be  Be7  1  0.38018367  0.88018367  0.00000000  1.0
  Be  Be8  1  0.12585030  0.38363754  0.00000000  1.0
  Be  Be9  1  0.88363754  0.62585030  0.00000000  1.0
  Co  Co10  1  0.49548961  0.99548961  0.50000000  1.0
  Co  Co11  1  0.00945618  0.50945618  0.50000000  1.0
  Co  Co12  1  0.71440761  0.58257684  0.50000000  1.0
  Co  Co13  1  0.28726133  0.43510740  0.50000000  1.0
  Co  Co14  1  0.21511299  0.93003672  0.50000000  1.0
  Co  Co15  1  0.77754911  0.05073803  0.50000000  1.0
  Co  Co16  1  0.43003672  0.71511299  0.50000000  1.0
  Co  Co17  1  0.55073803  0.27754911  0.50000000  1.0
  Co  Co18  1  0.08257684  0.21440761  0.50000000  1.0
  Co  Co19  1  0.93510740  0.78726133  0.50000000  1.0

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