Er19MgRh12

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293424 · Space group: P-4 (#81)

Materials Project API

Basic Information

Formula

Er19MgRh12

MP-ID

mp-3293424

Elements

Sites

Density

10.3546

g/cm³

Volume

711.56

Å³

Cell a

10.6941

Cell b

10.6941

Cell c

6.2219

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4

Point Group

-4

Crystal System

Tetragonal

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
8.27	10.6941	3.4	(1,0,0)
11.70	7.5619	4.4	(1,1,0)
16.48	5.3779	2.1	(1,0,1)
18.47	4.8046	1.4	(1,1,1)
18.55	4.7825	2.1	(2,1,0)
23.46	3.7918	3.5	(2,1,1)
26.35	3.3818	6.7	(3,1,0)
27.61	3.2311	1.4	(2,2,1)
29.91	2.9871	30.3	(1,0,2)
30.08	2.9713	100.0	(3,1,1)
31.09	2.8770	1.2	(1,1,2)
33.32	2.6890	12.7	(2,0,2)
33.47	2.6774	60.9	(3,2,1)
34.39	2.6078	64.6	(2,1,2)
35.62	2.5206	5.1	(3,3,0)
37.44	2.4023	1.6	(2,2,2)
37.57	2.3940	76.5	(4,1,1)
37.62	2.3913	74.5	(4,2,0)
38.40	2.3439	29.8	(3,0,2)
39.35	2.2895	31.6	(3,1,2)
40.41	2.2321	31.3	(4,2,1)
42.09	2.1467	12.5	(3,2,2)
43.13	2.0973	3.7	(5,1,0)
44.69	2.0276	12.0	(4,0,2)

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Energy Properties

Formation Energy/atom

-0.82762

eV/atom

Energy/atom

-30.15223

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.1522

eV/atom

Volume/atom

22.24

Å³

c/a Ratio

0.5818

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0074

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

Er · 0.594

Element Family

Lanthanide

Solute Fraction

0.406

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7856

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.5318

J/mol·K

Ω Parameter

6.4911

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.351%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5019

smaller = more stable mixing

VEC

10.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.950

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7151

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjye

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293424

Reference Citation

The crystal structure and related material properties of Er19MgRh12 were obtained from the Materials Project database (MP-ID: mp-3293424, 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_Er19MgRh12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.69408214
_cell_length_b   10.69408214
_cell_length_c   6.22193450
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er19MgRh12
_chemical_formula_sum   'Er19 Mg1 Rh12'
_cell_volume   711.56153995
_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  0.28242657  0.08404520  0.38229241  1.0
  Er  Er1  1  0.29117555  0.91023091  0.88259049  1.0
  Er  Er2  1  0.70882445  0.08976909  0.88259049  1.0
  Er  Er3  1  0.71757343  0.91595480  0.38229241  1.0
  Er  Er4  1  0.59070776  0.79176083  0.88358481  1.0
  Er  Er5  1  0.58608810  0.20806513  0.38044196  1.0
  Er  Er6  1  0.41391190  0.79193487  0.38044196  1.0
  Er  Er7  1  0.40929224  0.20823917  0.88358481  1.0
  Er  Er8  1  0.20806513  0.41391190  0.61955804  1.0
  Er  Er9  1  0.20823917  0.59070776  0.11641519  1.0
  Er  Er10  1  0.79176083  0.40929224  0.11641519  1.0
  Er  Er11  1  0.79193487  0.58608810  0.61955804  1.0
  Er  Er12  1  0.91023091  0.70882445  0.11740951  1.0
  Er  Er13  1  0.91595480  0.28242657  0.61770759  1.0
  Er  Er14  1  0.08404520  0.71757343  0.61770759  1.0
  Er  Er15  1  0.08976909  0.29117555  0.11740951  1.0
  Er  Er16  1  0.00000000  0.00000000  0.00000000  1.0
  Er  Er17  1  0.50000000  0.50000000  0.00000000  1.0
  Er  Er18  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg19  1  0.00000000  0.00000000  0.50000000  1.0
  Rh  Rh20  1  0.84635398  0.15582547  0.24545988  1.0
  Rh  Rh21  1  0.84417453  0.84635398  0.75454012  1.0
  Rh  Rh22  1  0.15582547  0.15364602  0.75454012  1.0
  Rh  Rh23  1  0.15364602  0.84417453  0.24545988  1.0
  Rh  Rh24  1  0.65449140  0.34494015  0.74706395  1.0
  Rh  Rh25  1  0.65505985  0.65449140  0.25293605  1.0
  Rh  Rh26  1  0.34494015  0.34550860  0.25293605  1.0
  Rh  Rh27  1  0.34550860  0.65505985  0.74706395  1.0
  Rh  Rh28  1  0.50000000  0.00000000  0.12940025  1.0
  Rh  Rh29  1  0.50000000  0.00000000  0.62622916  1.0
  Rh  Rh30  1  0.00000000  0.50000000  0.87059975  1.0
  Rh  Rh31  1  0.00000000  0.50000000  0.37377084  1.0

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