Er5Mn2Co17P12

High-Entropy Materials HEA

MP-ID: mp-3294419 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Er5Mn2Co17P12

MP-ID

mp-3294419

Elements

Sites

Density

8.5833

g/cm³

Volume

448.78

Å³

Cell a

11.8926

Cell b

11.9520

Cell c

3.6518

α Angle

90.00

β Angle

90.00

γ Angle

120.17

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
8.56	10.3334	1.6	(0,1,0)
8.60	10.2821	2.2	(1,0,0)
14.82	5.9760	2.6	(1,-2,0)
14.90	5.9462	3.3	(1,1,0)
17.16	5.1667	4.0	(0,2,0)
17.25	5.1411	2.1	(2,0,0)
22.74	3.9113	4.4	(1,-3,0)
22.82	3.8973	2.0	(1,2,0)
22.82	3.8973	2.0	(3,-2,0)
22.87	3.8890	4.0	(2,1,0)
25.87	3.4445	1.3	(0,3,0)
25.88	3.4432	9.6	(0,1,1)
25.89	3.4412	4.3	(1,0,1)
28.65	3.1161	5.5	(1,-2,1)
28.69	3.1118	10.5	(1,1,1)
29.90	2.9880	6.6	(2,-4,0)
30.06	2.9731	11.2	(2,2,0)
31.17	2.8693	3.8	(1,-4,0)
31.26	2.8616	4.3	(1,3,0)
31.36	2.8528	4.8	(3,1,0)
33.57	2.6692	3.6	(1,-3,1)
33.63	2.6648	3.4	(1,2,1)
33.67	2.6621	3.9	(2,1,1)
35.84	2.5057	13.5	(0,3,1)

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Energy Properties

Formation Energy/atom

-0.88932

eV/atom

Energy/atom

-15.66712

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6671

eV/atom

Volume/atom

12.47

Å³

c/a Ratio

0.3071

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.2171

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.020540

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.472

Element Family

3d-TM

Solute Fraction

0.528

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1553

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6049

J/mol·K

Ω Parameter

3.6835

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.096%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3082

smaller = more stable mixing

VEC

7.972

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.326

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8334

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflkl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294419

Reference Citation

The crystal structure and related material properties of Er5Mn2Co17P12 were obtained from the Materials Project database (MP-ID: mp-3294419, 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_Er5Mn2Co17P12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.89261689
_cell_length_b   11.95198870
_cell_length_c   3.65183104
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.16528072
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er5Mn2Co17P12
_chemical_formula_sum   'Er5 Mn2 Co17 P12'
_cell_volume   448.77968587
_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  0.66868776  0.33377477  0.00000000  1.0
  Er  Er1  1  0.33131224  0.66508901  0.00000000  1.0
  Er  Er2  1  0.81490842  0.81658450  0.50000000  1.0
  Er  Er3  1  0.18509158  0.00167609  0.50000000  1.0
  Er  Er4  1  1.00000000  0.18984131  0.50000000  1.0
  Mn  Mn5  1  0.44040739  0.43993032  0.00000000  1.0
  Mn  Mn6  1  0.55959261  0.99952293  0.00000000  1.0
  Co  Co7  1  0.87608810  0.36131722  0.50000000  1.0
  Co  Co8  1  0.64300030  0.51616592  0.50000000  1.0
  Co  Co9  1  0.48439568  0.12362092  0.50000000  1.0
  Co  Co10  1  0.35699970  0.87316562  0.50000000  1.0
  Co  Co11  1  0.51560432  0.63922524  0.50000000  1.0
  Co  Co12  1  0.12391190  0.48522913  0.50000000  1.0
  Co  Co13  1  1.00000000  0.55469386  0.00000000  1.0
  Co  Co14  1  0.80229402  0.18051067  0.00000000  1.0
  Co  Co15  1  0.82310006  0.62285496  0.00000000  1.0
  Co  Co16  1  0.37745532  0.19650720  0.00000000  1.0
  Co  Co17  1  0.17689994  0.79975490  0.00000000  1.0
  Co  Co18  1  0.62254468  0.81905188  0.00000000  1.0
  Co  Co19  1  0.19770598  0.37821764  0.00000000  1.0
  Co  Co20  1  0.28457122  0.28420624  0.50000000  1.0
  Co  Co21  1  0.71542878  0.99963501  0.50000000  1.0
  Co  Co22  1  0.00000000  0.71737333  0.50000000  1.0
  Co  Co23  1  0.00000000  0.99970296  0.00000000  1.0
  P  P24  1  0.69015740  0.16964643  0.50000000  1.0
  P  P25  1  0.83488882  0.52082693  0.50000000  1.0
  P  P26  1  0.47999276  0.30859151  0.50000000  1.0
  P  P27  1  0.16511118  0.68593811  0.50000000  1.0
  P  P28  1  0.52000724  0.82859975  0.50000000  1.0
  P  P29  1  0.30984260  0.47948903  0.50000000  1.0
  P  P30  1  0.18026228  0.18166462  0.00000000  1.0
  P  P31  1  0.81973772  0.00140234  0.00000000  1.0
  P  P32  1  0.00000000  0.82050539  0.00000000  1.0
  P  P33  1  0.63812732  0.63780745  0.00000000  1.0
  P  P34  1  0.36187268  0.99968013  0.00000000  1.0
  P  P35  1  0.00000000  0.36819569  0.00000000  1.0

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