Basic Information
Formula
CaMn16O32
MP-ID
mp-1003318
Elements
3
Sites
49
Density
4.0939
g/cm³
Volume
580.47
ų
Cell a
5.9071
Å
Cell b
9.8536
Å
Cell c
9.9725
Å
α Angle
89.99
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.87 | 9.9725 | 5.5 | (0,0,1) |
| 8.97 | 9.8536 | 5.4 | (0,1,0) |
| 12.63 | 7.0100 | 100.0 | (0,1,1) |
| 12.63 | 7.0084 | 100.0 | (0,1,-1) |
| 15.00 | 5.9071 | 2.1 | (1,0,0) |
| 17.79 | 4.9863 | 92.4 | (0,0,2) |
| 18.00 | 4.9268 | 91.7 | (0,2,0) |
| 25.41 | 3.5050 | 3.4 | (0,2,2) |
| 25.42 | 3.5042 | 4.0 | (0,2,-2) |
| 28.33 | 3.1500 | 16.2 | (0,1,3) |
| 28.34 | 3.1495 | 50.2 | (0,1,-3) |
| 28.61 | 3.1199 | 55.1 | (0,3,1) |
| 28.62 | 3.1195 | 19.7 | (0,3,-1) |
| 36.02 | 2.4931 | 31.8 | (0,0,4) |
| 36.47 | 2.4634 | 23.4 | (0,4,0) |
| 36.51 | 2.4609 | 26.5 | (2,1,2) |
| 36.52 | 2.4607 | 16.1 | (2,-1,2) |
| 36.52 | 2.4607 | 26.5 | (2,-1,-2) |
| 36.52 | 2.4605 | 16.1 | (2,1,-2) |
| 36.60 | 2.4554 | 14.8 | (2,2,1) |
| 36.60 | 2.4553 | 14.8 | (2,-2,-1) |
| 36.60 | 2.4552 | 26.1 | (2,-2,1) |
| 36.60 | 2.4552 | 26.1 | (2,2,-1) |
| 38.53 | 2.3367 | 14.0 | (0,3,3) |
Energy Properties
Formation Energy/atom
-1.90328
eV/atom
Energy/atom
-8.16721
eV/atom
Energy above Hull
0.0176
eV/atom
Uncorrected Energy
-7.1739
eV/atom
Volume/atom
11.85
ų
c/a Ratio
1.6882
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
49.9998
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.086140
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.653
Element Family
Metalloid-Nonmetal
Solute Fraction
0.347
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7231
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.0122
J/mol·K
Ω Parameter
22.3963
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.589%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9182
smaller = more stable mixing
VEC
4.939
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.149
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6582
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1003318
Reference Citation
The crystal structure and related material properties of CaMn16O32 were obtained from the Materials Project database (MP-ID: mp-1003318, 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_CaMn16O32
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90713501
_cell_length_b 9.85362251
_cell_length_c 9.97251970
_cell_angle_alpha 89.98657980
_cell_angle_beta 89.99536397
_cell_angle_gamma 90.00006815
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMn16O32
_chemical_formula_sum 'Ca1 Mn16 O32'
_cell_volume 580.46722988
_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
Ca Ca0 1 0.00005900 0.49651600 0.42693700 1.0
Mn Mn1 1 0.50010200 0.17135500 0.35337900 1.0
Mn Mn2 1 0.00001100 0.16347900 0.34645500 1.0
Mn Mn3 1 0.49986800 0.34908300 0.83209800 1.0
Mn Mn4 1 0.00008900 0.34729700 0.83365100 1.0
Mn Mn5 1 0.00015000 0.65655000 0.15630000 1.0
Mn Mn6 1 0.50004400 0.64725600 0.16695800 1.0
Mn Mn7 1 0.99999600 0.83321900 0.64747600 1.0
Mn Mn8 1 0.49982100 0.83092300 0.64511700 1.0
Mn Mn9 1 0.75067300 0.66676700 0.84549400 1.0
Mn Mn10 1 0.24917900 0.66678800 0.84557700 1.0
Mn Mn11 1 0.75157900 0.84753400 0.33192700 1.0
Mn Mn12 1 0.24846200 0.84728100 0.33194300 1.0
Mn Mn13 1 0.75006300 0.15093300 0.66522700 1.0
Mn Mn14 1 0.24981000 0.15104600 0.66522500 1.0
Mn Mn15 1 0.75073700 0.33099300 0.14913400 1.0
Mn Mn16 1 0.24943800 0.33102700 0.14891300 1.0
O O17 1 0.74907900 0.95686600 0.65785100 1.0
O O18 1 0.25068200 0.95687300 0.65785000 1.0
O O19 1 0.75245700 0.66443100 0.03619300 1.0
O O20 1 0.24750200 0.66440800 0.03625100 1.0
O O21 1 0.74905300 0.33303800 0.95518900 1.0
O O22 1 0.25091300 0.33303800 0.95521300 1.0
O O23 1 0.75361200 0.04090000 0.33972900 1.0
O O24 1 0.24655700 0.04087500 0.33976400 1.0
O O25 1 0.00004300 0.45778500 0.16545900 1.0
O O26 1 0.50010900 0.45359800 0.16286700 1.0
O O27 1 0.99995500 0.17349600 0.54166600 1.0
O O28 1 0.49996400 0.17264700 0.54434000 1.0
O O29 1 0.50005300 0.82929600 0.45382600 1.0
O O30 1 0.99999700 0.82761100 0.45527500 1.0
O O31 1 0.49997000 0.54222700 0.83121900 1.0
O O32 1 0.99990700 0.54151000 0.82899400 1.0
O O33 1 0.49991200 0.79610000 0.83667100 1.0
O O34 1 0.99988600 0.79639600 0.83840700 1.0
O O35 1 0.00005600 0.84683000 0.20219600 1.0
O O36 1 0.50005800 0.83968100 0.20534100 1.0
O O37 1 0.00014600 0.20140000 0.15389300 1.0
O O38 1 0.50006000 0.20319400 0.16064200 1.0
O O39 1 0.49993600 0.15531500 0.79309500 1.0
O O40 1 0.99993100 0.15381800 0.79278400 1.0
O O41 1 0.76760400 0.30737600 0.34362900 1.0
O O42 1 0.23264800 0.30736500 0.34367800 1.0
O O43 1 0.75278800 0.34594600 0.70272000 1.0
O O44 1 0.24709900 0.34598900 0.70271500 1.0
O O45 1 0.75284500 0.70137400 0.64782700 1.0
O O46 1 0.24695000 0.70139400 0.64786200 1.0
O O47 1 0.76782500 0.64843100 0.29759600 1.0
O O48 1 0.23232500 0.64840500 0.29754900 1.0
